Compound Detail
CHEMBL4290666
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Cc1ncc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(Cc3sc(C)nc3C)c2=O)s1
Basic Information
| ChEMBL ID | CHEMBL4290666 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QOEXRJYTAZZRPL-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
531.7
MW (Da)
2.93
ALogP
10
HBA
1
HBD
116.0
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.32
IC50 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly(ADP-ribose) glycohydrolase CHEMBL1795143 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Poly(ADP-ribose) glycohydrolase CHEMBL1795143 | EC50 | 8.32 | 8.18 | 4.8 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 140.0 | 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 | IC50 | = | 4.0 | nM | 8.4 | PARG Assay: PARG In vitro assays were conducted in a total volume of 15 ul in a ... | - |
| Poly(ADP-ribose) glycohydrolase | EC50 | = | 4.8 | nM | 8.32 | Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate af... | 30403352 |
| Poly(ADP-ribose) glycohydrolase | EC50 | = | 9.2 | nM | 8.04 | Inhibition of PARG in human HeLa cells assessed as induction of MMS-induced PAR ... | 30403352 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30403352 | 10.1021/acs.jmedchem.8b01407 | Poly(ADP-ribose) glycohydrolase | 2 |
| 30403352 | 10.1021/acs.jmedchem.8b01407 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine