Compound Detail
CHEMBL5175435
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COc1ccc2[nH]c3c(c2c1)CCN1C(=O)c2cc(F)cc(F)c2N(c2cccc(F)c2)C31
Basic Information
| ChEMBL ID | CHEMBL5175435 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSCVUEVLBIGMBO-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
449.4
MW (Da)
5.44
ALogP
3
HBA
1
HBD
48.6
PSA (Ų)
0.44
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Huh-7 CHEMBL614039 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| SK-HEP1 CHEMBL614912 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| SMMC-7721 CHEMBL613831 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| L02 CHEMBL4296457 | IC50 | 5.81 | 5.81 | 1560.0 | 1 |
| HCCLM9 CHEMBL5209889 | IC50 | 4.41 | 4.41 | 39000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Huh-7 | IC50 | = | 230.0 | nM | 6.64 | Antiproliferative activity against human Huh-7 cells treated for 72 hrs by MTT a... | 35639640 |
| HepG2 | IC50 | = | 270.0 | nM | 6.57 | Antiproliferative activity against human HepG2 cells treated for 72 hrs by MTT a... | 35639640 |
| SK-HEP1 | IC50 | = | 270.0 | nM | 6.57 | Antiproliferative activity against human SK-HEP1 cells treated for 72 hrs by MTT... | 35639640 |
| SMMC-7721 | IC50 | = | 350.0 | nM | 6.46 | Antiproliferative activity against human SMMC-7721 cells treated for 72 hrs by M... | 35639640 |
| L02 | IC50 | = | 1560.0 | nM | 5.81 | Antiproliferative activity against human L02 cells treated for 72 hrs by MTT ass... | 35639640 |
| HCCLM9 | IC50 | = | 39000.0 | nM | 4.41 | Antiproliferative activity against human HCCLM9 cells treated for 72 hrs by MTT ... | 35639640 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35639640 | 10.1021/acs.jmedchem.2c00520 | DNA topoisomerase 1 | 2 |
| 35639640 | 10.1021/acs.jmedchem.2c00520 | HepG2 | 1 |
| 35639640 | 10.1021/acs.jmedchem.2c00520 | Huh-7 | 1 |
| 35639640 | 10.1021/acs.jmedchem.2c00520 | SK-HEP1 | 1 |
| 35639640 | 10.1021/acs.jmedchem.2c00520 | HCCLM9 | 1 |
| 35639640 | 10.1021/acs.jmedchem.2c00520 | L02 | 1 |
| 35639640 | 10.1021/acs.jmedchem.2c00520 | DNA topoisomerase 2-alpha | 1 |
| 35639640 | 10.1021/acs.jmedchem.2c00520 | SMMC-7721 | 1 |
Data from ChEMBL 36 via Core Engine