Compound Detail
CHEMBL4470176
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Basic Information
| ChEMBL ID | CHEMBL4470176 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMEFQJGKKXYNAS-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
520.1
MW (Da)
5.18
ALogP
7
HBA
2
HBD
64.1
PSA (Ų)
0.25
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.48
Kd 2 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA excision repair protein ERCC-1/DNA repair endonuclease XPF CHEMBL3883316 | Kd | 7.0 | 7.0 | 100.0 | 1 |
| DNA excision repair protein ERCC-1/DNA repair endonuclease XPF CHEMBL3883316 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 5.68 | 5.68 | 2100.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.19 | 5.19 | 6400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA excision repair protein ERCC-1/DNA repair endonuclease XPF | Kd | = | 100.0 | nM | 7.0 | Binding affinity to human His6-tagged ERCC1-XPF expressed in Escherichia coli BL... | 31369707 |
| DNA excision repair protein ERCC-1/DNA repair endonuclease XPF | IC50 | = | 330.0 | nM | 6.48 | Inhibition of human His6-tagged ERCC1-XPF endonuclease activity expressed in Esc... | 31369707 |
| Unchecked | Kd | = | 2100.0 | nM | 5.68 | Binding affinity to 6-FAM-5'-CAGCGCTCGG(20T)CCGAGCGCTG-3'-dabcyl DNA (unknown or... | 31369707 |
| Cytochrome P450 1A2 | IC50 | = | 6400.0 | nM | 5.19 | Inhibition of CYP1A2 (unknown origin) | 31369707 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31369707 | 10.1021/acs.jmedchem.9b00326 | DNA excision repair protein ERCC-1/DNA repair endonuclease XPF | 7 |
| 31369707 | 10.1021/acs.jmedchem.9b00326 | HCT-116 | 6 |
| 31369707 | 10.1021/acs.jmedchem.9b00326 | ADMET | 3 |
| 31369707 | 10.1021/acs.jmedchem.9b00326 | Unchecked | 2 |
| 31369707 | 10.1021/acs.jmedchem.9b00326 | NON-PROTEIN TARGET | 1 |
| 31369707 | 10.1021/acs.jmedchem.9b00326 | No relevant target | 1 |
| 31369707 | 10.1021/acs.jmedchem.9b00326 | Cytochrome P450 1A2 | 1 |
| 31369707 | 10.1021/acs.jmedchem.9b00326 | Cytochrome P450 2C9 | 1 |
| 31369707 | 10.1021/acs.jmedchem.9b00326 | Cytochrome P450 2C19 | 1 |
| 31369707 | 10.1021/acs.jmedchem.9b00326 | Cytochrome P450 2D6 | 1 |
| 31369707 | 10.1021/acs.jmedchem.9b00326 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine