Compound Detail
CHEMBL5555002
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COc1ccccc1-c1cnccc1C(=O)Nc1nnc(OC2CC3(C2)CN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)s1
Basic Information
| ChEMBL ID | CHEMBL5555002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GRMNMLMBRNKHGO-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
703.8
MW (Da)
5.51
ALogP
10
HBA
2
HBD
152.3
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA polymerase theta CHEMBL6025 | IC50 | 6.57 | 6.57 | 268.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA polymerase theta | IC50 | = | 268.2 | nM | 6.57 | Inhibition of DNA polymerase theta (unknown origin) ATPase activity incubated fo... | 38375763 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38375763 | 10.1021/acs.jmedchem.3c02096 | DNA polymerase theta | 1 |
| 38375763 | 10.1021/acs.jmedchem.3c02096 | Poly [ADP-ribose] polymerase 1 | 1 |
Data from ChEMBL 36 via Core Engine