Compound Detail
CHEMBL127336
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Basic Information
| ChEMBL ID | CHEMBL127336 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RVOUDNBEIXGHJY-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names
Molecular Properties
302.4
MW (Da)
2.62
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.82
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 7.27 | 6.3533 | 53.2 | 3 |
| Transient receptor potential cation channel subfamily M member 2 CHEMBL1250402 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 40.0 | nM | 7.4 | poly(ADP-ribose)-polymerase (PARP) inhibition | 11689065 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 53.2 | nM | 7.27 | Inhibition of PARP1 (unknown origin) in presence of NAD+ by homogenous fluoresce... | 25555733 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 150.0 | nM | 6.82 | Inhibition of PARP1 (unknown origin) | 32717529 |
| Transient receptor potential cation channel subfamily M member 2 | IC50 | = | 600.0 | nM | 6.22 | Inhibition of human FLAG-tagged TRPM2 expressed in HEK293 cells assessed as redu... | 29019677 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 10820.0 | nM | 4.97 | Inhibition of PARP1 | 19800803 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5303304 | U2OS | 9 |
| - | 10.6019/CHEMBL5303304 | Fibroblast | 7 |
| - | 10.6019/CHEMBL5303304 | HEK-293T | 3 |
| 29019677 | 10.1021/acs.jnatprod.7b00515 | Transient receptor potential cation channel subfamily M member 2 | 2 |
| - | 10.6019/CHEMBL5665443 | Methyl-CpG-binding domain protein 4 | 1 |
| - | 10.6019/CHEMBL5665443 | Uracil-DNA glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | G/T mismatch-specific thymine DNA glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | Single-strand selective monofunctional uracil DNA glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | N-glycosylase/DNA lyase | 1 |
| - | 10.6019/CHEMBL5665443 | Endonuclease III-like protein 1 | 1 |
| - | 10.6019/CHEMBL5665443 | Endonuclease 8-like 2 | 1 |
| - | 10.6019/CHEMBL5665443 | Endonuclease 8-like 1 | 1 |
| - | 10.6019/CHEMBL5665443 | Adenine DNA glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | DNA-3-methyladenine glycosylase | 1 |
| 11689065 | 10.1021/jm010116l | Unchecked | 1 |
| 32717529 | 10.1016/j.ejmech.2020.112570 | Poly [ADP-ribose] polymerase 1 | 1 |
| 29541357 | 10.1021/acsmedchemlett.7b00454 | HL-60 | 1 |
| 25555733 | 10.1016/j.bmc.2014.12.017 | Poly [ADP-ribose] polymerase 1 | 1 |
| 19800803 | 10.1016/j.bmc.2009.09.014 | Poly [ADP-ribose] polymerase 1 | 1 |
Data from ChEMBL 36 via Core Engine