Compound Detail
CHEMBL4530236
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[2H]C([2H])([2H])Oc1ccc2c(c1)cc1n2CCN2C(=O)c3cc(F)ccc3N(C)C12
Basic Information
| ChEMBL ID | CHEMBL4530236 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJCATDRZHHIVMG-BMSJAHLVSA-N |
| Parent Compound | CHEMBL4537640 |
| Active Moiety | CHEMBL4537640 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
351.4
MW (Da)
3.39
ALogP
4
HBA
0
HBD
37.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 4.94 | 4.94 | 11430.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.5 | 4.5 | 31330.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 10.0 | nM | 8.0 | Antiproliferative activity against human HCT116 cells assessed as reduction in c... | 31880942 |
| MDA-MB-435 | IC50 | = | 11430.0 | nM | 4.94 | Antiproliferative activity against human MDA-MB-435 cells assessed as reduction ... | 31880942 |
| A549 | IC50 | = | 31330.0 | nM | 4.5 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 31880942 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31880942 | 10.1021/acs.jmedchem.9b01626 | HCT-116 | 1 |
| 31880942 | 10.1021/acs.jmedchem.9b01626 | MDA-MB-435 | 1 |
| 31880942 | 10.1021/acs.jmedchem.9b01626 | A549 | 1 |
Data from ChEMBL 36 via Core Engine