Compound Detail
CHEMBL5291038
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Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCCCNC(=O)C[C@@H]1N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc31)c1nnc(C)n1-2
Basic Information
| ChEMBL ID | CHEMBL5291038 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFGPQYYCEGAFLY-UWXQCODUSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
938.1
MW (Da)
10.75
ALogP
12
HBA
2
HBD
144.3
PSA (Ų)
0.09
QED
3
Ro5 Violations
17
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hs-578T CHEMBL614645 | IC50 | 8.39 | 8.39 | 4.1 | 1 |
| BT-549 CHEMBL614072 | IC50 | 8.17 | 8.17 | 6.8 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 7.99 | 7.99 | 10.3 | 1 |
| HCC38 CHEMBL1075460 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| HCC1806 CHEMBL1075457 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hs-578T | IC50 | = | 4.1 | nM | 8.39 | Anticancer activity against human Hs-578T cells assessed as cell growth inhibiti... | 33650861 |
| BT-549 | IC50 | = | 6.8 | nM | 8.17 | Anticancer activity against human BT-549 cells assessed as cell growth inhibitio... | 33650861 |
| MDA-MB-231 | IC50 | = | 10.3 | nM | 7.99 | Anticancer activity against human MDA-MB-231 cells assessed as cell growth inhib... | 33650861 |
| HCC38 | IC50 | = | 15.0 | nM | 7.82 | Anticancer activity against human HCC38 cells assessed as cell growth inhibition... | 33650861 |
| HCC1806 | IC50 | = | 19.0 | nM | 7.72 | Anticancer activity against human HCC1806 cells assessed as cell growth inhibiti... | 33650861 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33650861 | 10.1021/acs.jmedchem.0c01180 | MDA-MB-231 | 1 |
| 33650861 | 10.1021/acs.jmedchem.0c01180 | Hs-578T | 1 |
| 33650861 | 10.1021/acs.jmedchem.0c01180 | BT-549 | 1 |
| 33650861 | 10.1021/acs.jmedchem.0c01180 | HCC1806 | 1 |
| 33650861 | 10.1021/acs.jmedchem.0c01180 | HCC38 | 1 |
Data from ChEMBL 36 via Core Engine