Compound Detail
CHEMBL4794967
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Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1nn(C2CCN(C)CC2)c2ncnc(N)c12
Basic Information
| ChEMBL ID | CHEMBL4794967 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KJJBLKAKIJUPCK-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
533.6
MW (Da)
4.65
ALogP
7
HBA
2
HBD
102.0
PSA (Ų)
0.37
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.11 | 5.11 | 7700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 9.0 | nM | 8.05 | Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... | 27739679 |
| MDA-MB-435 | IC50 | = | 170.0 | nM | 6.77 | Antiproliferative activity against human MDA-MB-435 cells assessed as reduction ... | 27739679 |
| HepG2 | IC50 | = | 7700.0 | nM | 5.11 | Antiproliferative activity against human HepG2 cells assessed as reduction in ce... | 27739679 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27739679 | 10.1021/acs.jmedchem.6b00943 | MDA-MB-231 | 2 |
| 27739679 | 10.1021/acs.jmedchem.6b00943 | ADMET | 2 |
| 27739679 | 10.1021/acs.jmedchem.6b00943 | MDA-MB-435 | 1 |
| 27739679 | 10.1021/acs.jmedchem.6b00943 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine