Compound Detail
CHEMBL4286938
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Cc1cc(Cn2c(=O)n(Cc3cnc(C)s3)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)n(C)n1
Basic Information
| ChEMBL ID | CHEMBL4286938 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IFWUBRBMMNTBRZ-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
1
PK Parameters
17
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
1.90
ALogP
10
HBA
1
HBD
120.9
PSA (Ų)
0.40
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly(ADP-ribose) glycohydrolase CHEMBL1795143 | EC50 | 7.58 | 7.53 | 26.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 79.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly(ADP-ribose) glycohydrolase | EC50 | = | 26.0 | nM | 7.58 | Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate af... | 30403352 |
| Poly(ADP-ribose) glycohydrolase | EC50 | = | 26.0 | nM | 7.58 | Agonist activity at PARG (unknown origin) | 38955347 |
| Poly(ADP-ribose) glycohydrolase | EC50 | = | 37.0 | nM | 7.43 | Inhibition of PARG in human HeLa cells assessed as induction of MMS-induced PAR ... | 30403352 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5724709 | HEK-293T | 2 |
| - | 10.6019/CHEMBL5724709 | U2OS | 2 |
| - | 10.6019/CHEMBL5724709 | Fibroblast | 2 |
| 30403352 | 10.1021/acs.jmedchem.8b01407 | Poly(ADP-ribose) glycohydrolase | 2 |
| - | 10.6019/CHEMBL5724796 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Bromodomain-containing protein 4 | 1 |
| - | 10.6019/CHEMBL5724796 | Transcription intermediary factor 1-alpha | 1 |
| - | 10.6019/CHEMBL5724796 | Peregrin | 1 |
| - | 10.6019/CHEMBL5724796 | Fibroblast growth factor receptor 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL5724796 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5724796 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5724796 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5724796 | Casein kinase I isoform delta | 1 |
| 38955347 | 10.1021/acs.jmedchem.4c00113 | Poly(ADP-ribose) glycohydrolase | 1 |
| 30403352 | 10.1021/acs.jmedchem.8b01407 | Unchecked | 1 |
| 30403352 | 10.1021/acs.jmedchem.8b01407 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine