Compound Detail
CHEMBL5267341
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C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc(C)c(=O)[nH]c5-c5ccccc5)cc4)CC3)c2c1
Basic Information
| ChEMBL ID | CHEMBL5267341 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDTRPZUYLDIREH-UHFFFAOYSA-N |
5
Targets
7
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
560.7
MW (Da)
5.02
ALogP
6
HBA
3
HBD
115.9
PSA (Ų)
0.24
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.74
IC50 3 meas. best 7.42
Ki 1 meas. best 7.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 7.42 | 7.42 | 38.0 | 2 |
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | Ki | 7.15 | 7.15 | 71.0 | 1 |
| ZR-75-1 CHEMBL614393 | EC50 | 6.74 | 6.74 | 182.0 | 1 |
| T47D CHEMBL614361 | EC50 | 5.94 | 5.94 | 1146.0 | 1 |
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | IC50 | 5.8 | 5.8 | 1569.0 | 1 |
| AN3-CA CHEMBL1075392 | EC50 | 5.12 | 5.12 | 7555.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 38.0 | nM | 7.42 | Inhibition of AKT1 (unknown origin) | 36503229 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 38.0 | nM | 7.42 | Inhibition of N-terminal His6-tagged TEV protease fused wild-type AKT1 (2 to 446... | 31584233 |
| RAC-alpha serine/threonine-protein kinase | Ki | = | 71.0 | nM | 7.15 | Binding affinity to N-terminal His6-tagged TEV protease fused wild-type AKT1 (2 ... | 31584233 |
| ZR-75-1 | EC50 | = | 182.0 | nM | 6.74 | Antiproliferative activity against human ZR-75-1 cells assessed as reduction of ... | 31584233 |
| T47D | EC50 | = | 1146.0 | nM | 5.94 | Antiproliferative activity against human T47D cells assessed as reduction of cel... | 31584233 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 1569.0 | nM | 5.8 | Inhibition of N-terminal His6-tagged TEV protease fused wild-type AKT2 (2 to 447... | 31584233 |
| AN3-CA | EC50 | = | 7555.0 | nM | 5.12 | Antiproliferative activity against human AN3-CA cells assessed as reduction of c... | 31584233 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31584233 | 10.1002/anie.201909857 | RAC-alpha serine/threonine-protein kinase | 4 |
| 36503229 | 10.1021/acs.jmedchem.2c01070 | RAC-alpha serine/threonine-protein kinase | 1 |
| 31584233 | 10.1002/anie.201909857 | RAC-beta serine/threonine-protein kinase | 1 |
| 31584233 | 10.1002/anie.201909857 | RAC-gamma serine/threonine-protein kinase | 1 |
| 31584233 | 10.1002/anie.201909857 | Unchecked | 1 |
| 31584233 | 10.1002/anie.201909857 | ZR-75-1 | 1 |
| 31584233 | 10.1002/anie.201909857 | T47D | 1 |
| 31584233 | 10.1002/anie.201909857 | AN3-CA | 1 |
Data from ChEMBL 36 via Core Engine