Compound Detail
CHEMBL3715930
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CC(C)(Nc1ccc(Cl)c(OCCCS(N)(=O)=O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
Basic Information
| ChEMBL ID | CHEMBL3715930 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PFFWQYTZEXJCOL-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
591.0
MW (Da)
4.73
ALogP
8
HBA
4
HBD
152.1
PSA (Ų)
0.21
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.75 | 5.49 | 1800.0 | 3 |
| NCI-H460 CHEMBL396 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1800.0 | nM | 5.75 | Antiproliferative activity against human SW620 cells assessed as inhibition of c... | - |
| NCI-H460 | IC50 | = | 2000.0 | nM | 5.7 | Antiproliferative activity against human NCI-H460 cells assessed as inhibition o... | - |
| MDA-MB-231 | IC50 | = | 2800.0 | nM | 5.55 | Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... | - |
| NON-PROTEIN TARGET | IC50 | = | 4200.0 | nM | 5.38 | Antiproliferative activity against human DU145 cells assessed as inhibition of c... | - |
| NON-PROTEIN TARGET | IC50 | = | 4600.0 | nM | 5.34 | Antiproliferative activity against human IGROV1 cells assessed as inhibition of ... | - |
Data from ChEMBL 36 via Core Engine