Compound Detail
CHEMBL2323218
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O=C1NCC2c3c(cccc31)CCN2C(=O)c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F
Basic Information
| ChEMBL ID | CHEMBL2323218 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TVBKHZSIZHGSNW-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
472.5
MW (Da)
2.86
ALogP
4
HBA
2
HBD
95.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 1.8 | nM | 8.74 | Inhibition of human recombinant PARP1 after 1 hr by ELISA | 23473053 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23473053 | 10.1021/jm301825t | ADMET | 2 |
| 23473053 | 10.1021/jm301825t | Poly [ADP-ribose] polymerase 1 | 2 |
| 23473053 | 10.1021/jm301825t | V79 | 1 |
Data from ChEMBL 36 via Core Engine