Compound Detail
CHEMBL4759590
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Basic Information
| ChEMBL ID | CHEMBL4759590 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQWNIOWWZCEWFX-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
506.1
MW (Da)
4.88
ALogP
7
HBA
3
HBD
75.1
PSA (Ų)
0.24
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 7.07
IC50 1 meas. best 6.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA excision repair protein ERCC-1/DNA repair endonuclease XPF CHEMBL3883316 | Kd | 7.07 | 7.07 | 85.0 | 1 |
| DNA excision repair protein ERCC-1/DNA repair endonuclease XPF CHEMBL3883316 | IC50 | 6.31 | 6.31 | 490.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 5.98 | 5.98 | 1050.0 | 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 | = | 85.0 | nM | 7.07 | Binding affinity to His-tagged human ERCC1-XPF expressed in Escherichia coli BL2... | 32738410 |
| DNA excision repair protein ERCC-1/DNA repair endonuclease XPF | IC50 | = | 490.0 | nM | 6.31 | Inhibition of human His-tagged human ERCC1-XPF expressed in Escherichia coli BL2... | 32738410 |
| Unchecked | Kd | = | 1050.0 | nM | 5.98 | Binding affinity to 6-FAM-5'CAGCGCTCGG(20T)CCGAGCGCTG-3'-dabcyl (unknown origin)... | 32738410 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32738410 | 10.1016/j.ejmech.2020.112658 | DNA excision repair protein ERCC-1/DNA repair endonuclease XPF | 5 |
| 32738410 | 10.1016/j.ejmech.2020.112658 | HCT-116 | 3 |
| 32738410 | 10.1016/j.ejmech.2020.112658 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine