Compound Detail
CHEMBL4741195
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CNC(=O)[C@H](CNC(=O)CCc1nc2ccccc2[nH]c1=O)NC(=O)c1ccc2c(c1)CCCC2=O
Basic Information
| ChEMBL ID | CHEMBL4741195 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ACFALQVDPBXIJB-NRFANRHFSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
489.5
MW (Da)
1.04
ALogP
6
HBA
4
HBD
150.1
PSA (Ų)
0.37
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein mono-ADP-ribosyltransferase PARP10 CHEMBL2429708 | IC50 | 5.22 | 5.22 | 6000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein mono-ADP-ribosyltransferase PARP10 | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of N-terminal FLAG-tagged and C-terminal strep-tagged human PARP10 (8... | 32768646 |
| Protein mono-ADP-ribosyltransferase PARP10 | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of PARP10 (unknown origin) | 35608571 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32768646 | 10.1016/j.bmcl.2020.127464 | Protein mono-ADP-ribosyltransferase PARP10 | 1 |
| 32768646 | 10.1016/j.bmcl.2020.127464 | Poly [ADP-ribose] polymerase 2 | 1 |
| 32768646 | 10.1016/j.bmcl.2020.127464 | Protein mono-ADP-ribosyltransferase PARP3 | 1 |
| 32768646 | 10.1016/j.bmcl.2020.127464 | Protein mono-ADP-ribosyltransferase PARP6 | 1 |
| 32768646 | 10.1016/j.bmcl.2020.127464 | Protein mono-ADP-ribosyltransferase TIPARP | 1 |
| 32768646 | 10.1016/j.bmcl.2020.127464 | Protein mono-ADP-ribosyltransferase PARP8 | 1 |
| 32768646 | 10.1016/j.bmcl.2020.127464 | Protein mono-ADP-ribosyltransferase PARP11 | 1 |
| 32768646 | 10.1016/j.bmcl.2020.127464 | Protein mono-ADP-ribosyltransferase PARP12 | 1 |
| 32768646 | 10.1016/j.bmcl.2020.127464 | Protein mono-ADP-ribosyltransferase PARP15 | 1 |
| 32768646 | 10.1016/j.bmcl.2020.127464 | Poly [ADP-ribose] polymerase tankyrase-1 | 1 |
| 32768646 | 10.1016/j.bmcl.2020.127464 | Poly [ADP-ribose] polymerase tankyrase-2 | 1 |
| 32768646 | 10.1016/j.bmcl.2020.127464 | Protein mono-ADP-ribosyltransferase PARP14 | 1 |
| 32768646 | 10.1016/j.bmcl.2020.127464 | Poly [ADP-ribose] polymerase 1 | 1 |
| 35608571 | 10.1021/acs.jmedchem.2c00281 | Protein mono-ADP-ribosyltransferase PARP10 | 1 |
Data from ChEMBL 36 via Core Engine