Compound Detail
CHEMBL5270793
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Cc1nc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)s2)cc(N2CCN(CCO)CC2)n1
Basic Information
| ChEMBL ID | CHEMBL5270793 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ANEBQUSWQAQFQB-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
640.7
MW (Da)
4.93
ALogP
10
HBA
4
HBD
135.6
PSA (Ų)
0.20
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 8.21 | 8.21 | 6.1 | 1 |
| Hs-578T CHEMBL614645 | IC50 | 8.04 | 8.04 | 9.1 | 1 |
| HCC1937 CHEMBL1075458 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| SUM149PT CHEMBL4296497 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 6.1 | nM | 8.21 | Anticancer activity against human MDA-MB-231 cells assessed as cell growth inhib... | 33650861 |
| Hs-578T | IC50 | = | 9.1 | nM | 8.04 | Anticancer activity against human Hs-578T cells assessed as cell growth inhibiti... | 33650861 |
| HCC1937 | IC50 | = | 120.0 | nM | 6.92 | Anticancer activity against human HCC1937 cells assessed as cell growth inhibiti... | 33650861 |
| SUM149PT | IC50 | = | 230.0 | nM | 6.64 | Anticancer activity against human SUM149 cells assessed as cell growth inhibitio... | 33650861 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33650861 | 10.1021/acs.jmedchem.0c01180 | MDA-MB-231 | 1 |
| 33650861 | 10.1021/acs.jmedchem.0c01180 | HCC1937 | 1 |
| 33650861 | 10.1021/acs.jmedchem.0c01180 | SUM149PT | 1 |
| 33650861 | 10.1021/acs.jmedchem.0c01180 | Hs-578T | 1 |
Data from ChEMBL 36 via Core Engine