Compound Detail
CHEMBL4642383
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Nc1ccc(F)cc1NC(=O)C1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
Basic Information
| ChEMBL ID | CHEMBL4642383 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSNNYLLCIBEWBI-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
517.5
MW (Da)
3.87
ALogP
5
HBA
3
HBD
121.2
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 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 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.02 | 6.02 | 950.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 1.81 | nM | 8.74 | Inhibition of PARP1 (unknown origin) | 32088129 |
| Histone deacetylase 1 | IC50 | = | 950.0 | nM | 6.02 | Inhibition of HDAC1 (unknown origin) | 32088129 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32088129 | 10.1016/j.bmcl.2020.127036 | Poly [ADP-ribose] polymerase 1 | 1 |
| 32088129 | 10.1016/j.bmcl.2020.127036 | Histone deacetylase 1 | 1 |
| 32088129 | 10.1016/j.bmcl.2020.127036 | K562 | 1 |
| 32088129 | 10.1016/j.bmcl.2020.127036 | MCF7 | 1 |
| 32088129 | 10.1016/j.bmcl.2020.127036 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine