Compound Detail
CHEMBL5527941
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COc1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CNC(=O)c2ccc3cc(F)ccc3n2)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL5527941 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMUWBFKMLGLUTF-KNUWZQJKSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
529.0
MW (Da)
2.60
ALogP
6
HBA
3
HBD
120.9
PSA (Ų)
0.43
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 6.45
Ki 1 meas. best 6.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA repair protein RAD51 homolog 1 CHEMBL2034807 | Kd | 6.45 | 6.45 | 355.0 | 1 |
| DNA repair protein RAD51 homolog 1 CHEMBL2034807 | Ki | 6.44 | 6.44 | 366.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA repair protein RAD51 homolog 1 | Kd | = | 355.0 | nM | 6.45 | Binding affinity to RAD51 (unknown origin) assessed as dissociation constant by ... | 38955347 |
| DNA repair protein RAD51 homolog 1 | Ki | = | 366.0 | nM | 6.44 | Binding affinity to RAD51 (unknown origin) assessed as inhibition constant | 38955347 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38955347 | 10.1021/acs.jmedchem.4c00113 | DNA repair protein RAD51 homolog 1 | 2 |
Data from ChEMBL 36 via Core Engine