Compound Detail
CHEMBL5420649
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C[C@@H]1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(-c3nccs3)n21
Basic Information
| ChEMBL ID | CHEMBL5420649 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ACJDTAHNIFCCHB-CQSZACIVSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
501.6
MW (Da)
3.59
ALogP
8
HBA
1
HBD
109.7
PSA (Ų)
0.40
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Protein mono-ADP-ribosyltransferase TIPARP CHEMBL2380188 | IC50 | 6.83 | 6.83 | 149.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 2 | IC50 | = | 0.3 | nM | 9.52 | Inhibition of PARP2 (unknown origin) by ELISA assay | 37843892 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 0.4 | nM | 9.4 | Inhibition of PARP1 (unknown origin) by ELISA assay | 37843892 |
| Protein mono-ADP-ribosyltransferase TIPARP | IC50 | = | 149.0 | nM | 6.83 | Inhibition of PARP7 (unknown origin) | 37843892 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37843892 | 10.1021/acs.jmedchem.3c01152 | Protein mono-ADP-ribosyltransferase TIPARP | 1 |
| 37843892 | 10.1021/acs.jmedchem.3c01152 | Poly [ADP-ribose] polymerase 1 | 1 |
| 37843892 | 10.1021/acs.jmedchem.3c01152 | Poly [ADP-ribose] polymerase 2 | 1 |
Data from ChEMBL 36 via Core Engine