Probe Reports from the NIH Molecular Libraries Program [Internet].
Bethesda (MD): National Center for Biotechnology Information (US); 2010-.
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Table 1SAR Analysis and Properties of Various Phenyl Substituent Analogs
| SAR Analysis | Structure | Target Potency (μM) | Anti-target Potency(μM) | Selectivity** | ||||
|---|---|---|---|---|---|---|---|---|
| Entry | CID | SID | Broad ID | * | X | IC50 _SKexp | IC50 _Viability | Selectivity |
| 1 | 576989 | 85281160 | BRD-K71265179-001-04-5 | S | p-Me | 3.6 | inactive | 3.6 vs inactive |
| Solubility (PBS): <1.0 μM; Plasma Protein Binding (Human, Mouse): 91.1%, ND; Plasma Stability (Human, Mouse): 38.6%, 12.5%; Purity(UPLC): 100% | ||||||||
| 2 | 13900925 | 104170255 | BRD-K65642292-001-01-1 | S | p-OMe | 3.5 | inactive | 3.5 vs inactive |
| Solubility (PBS): <1.0 μM; Purity(UPLC): 98% | ||||||||
| 3 | 44247470 | 85281166 | BRD-K84127109-001-01-3 | S | p-NMe2 | 4.7 | inactive | 4.7 vs inactive |
| Solubility (PBS): <1.0 μM; Purity(UPLC): 95% | ||||||||
| 4 | 49843039 | 104170244 | BRD-K50726530-001-01-1 | S | o-F | 5.1 | inactive | 5.1 vs inactive |
| Solubility (PBS): <1.0 μM; Purity(UPLC): 100% | ||||||||
| 5 | 23935237 | 104170248 | BRD-K44276787-001-01-6 | S | m-F | 5.5 | inactive | 5.5 vs inactive |
| Solubility (PBS): <1.0 μM; Purity(UPLC): 97% | ||||||||
| 6 | 13900924 | 104170238 | BRD-K60457710-001-01-3 | S | o-Cl | 5.7 | inactive | 5.7 vs inactive |
| Solubility (PBS): <1.0 μM; Purity(UPLC): 99% | ||||||||
| 7 | 8852543 | 85281135 | BRD-K19704225-001-01-8 | S | p-F | 6.1 | inactive | 6.1 vs inactive |
| Solubility (PBS): <1.0 μM; Purity(UPLC): 95% | ||||||||
| 8 | 44247468 | 85281165 | BRD-K83315615-001-01-2 | S | p-OCF3 | 6.8 | inactive | 6.8 vs inactive |
| Solubility (PBS): <1.0 μM; Purity(UPLC): 98% | ||||||||
| 9 | 44247472 | 85281167 | BRD-K85868893-001-01-1 | S | o-CF3 | 6.9 | inactive | 6.9 vs inactive |
| Solubility (PBS): <1.0 μM; Purity(UPLC): 100% | ||||||||
| 10 | 95052 | 104170251 | BRD-K45212236-001-01-7 | S | H | 8.1 | inactive | 8.1 vs inactive |
| Solubility (PBS): <1.0 μM; Purity(UPLC): 97% | ||||||||
| 11 | 49843154 | 104170262 | BRD-K09746782-001-01-6 | S | p-morpholine | 10.4 | inactive | 10.4 vs inactive |
| Solubility (PBS): <1.0 μM; Purity(UPLC): 96% | ||||||||
| 12 | 13227242 | 104170242 | BRD-K47944857-001-01-1 | S | o-OMe | 11.1 | inactive | 11.1 vs inactive |
| Solubility (PBS): <1.0 μM; Purity(UPLC): 99% | ||||||||
| 13 | 24102740 | 85281154 | BRD-K58694191-001-01-3 | S | m-OMe | 13.2 | inactive | 13.2 vs inactive |
| Solubility (PBS): <1.0 μM; Purity(UPLC): 98% | ||||||||
| 14 | 1848658 | 85281148 | BRD-K47719676-001-01-6 | S | p-Cl | 15.7 | inactive | 15.7 vs inactive |
| Solubility (PBS): <1.0 μM; Purity(UPLC): 99% % | ||||||||
| 15 | 44247467 | 85281132 | BRD-K11704073-001-01-9 | S | p-CN | 51.4 | inactive | 51.4 vs inactive |
| Solubility (PBS): <1.0 μM; Purity(UPLC): 87% | ||||||||
ND=Not determined;
- *
S = synthesized
- **
Selectivity = IC50_Viability/IC50_SKexp