Compound Detail
CHEMBL5649160
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C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc(CC(C)C)c(=O)[nH]c5-c5ccccc5)cc4)CC3)c2c1
Basic Information
| ChEMBL ID | CHEMBL5649160 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTZVOIADAWWXBT-UHFFFAOYSA-N |
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
602.7
MW (Da)
5.91
ALogP
6
HBA
3
HBD
115.9
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.37
IC50 1 meas. best 6.31
Ki 1 meas. best 5.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ZR-75-1 CHEMBL614393 | EC50 | 6.37 | 6.37 | 425.0 | 1 |
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 6.31 | 6.31 | 490.0 | 1 |
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | Ki | 5.91 | 5.91 | 1243.0 | 1 |
| AN3-CA CHEMBL1075392 | EC50 | 5.15 | 5.15 | 7089.0 | 1 |
| T47D CHEMBL614361 | EC50 | 4.93 | 4.93 | 11735.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ZR-75-1 | EC50 | = | 425.0 | nM | 6.37 | Antiproliferative activity against human ZR-75-1 cells assessed as reduction of ... | 31584233 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 490.0 | nM | 6.31 | Inhibition of N-terminal His6-tagged TEV protease fused wild-type AKT1 (2 to 446... | 31584233 |
| RAC-alpha serine/threonine-protein kinase | Ki | = | 1243.0 | nM | 5.91 | Binding affinity to N-terminal His6-tagged TEV protease fused wild-type AKT1 (2 ... | 31584233 |
| AN3-CA | EC50 | = | 7089.0 | nM | 5.15 | Antiproliferative activity against human AN3-CA cells assessed as reduction of c... | 31584233 |
| T47D | EC50 | = | 11735.0 | nM | 4.93 | Antiproliferative activity against human T47D cells assessed as reduction of cel... | 31584233 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31584233 | 10.1002/anie.201909857 | RAC-alpha serine/threonine-protein kinase | 4 |
| 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 | 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