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Compound Detail

CHEMBL3182437

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Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-n2ccnn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3182437
Phase Preclinical
Structure Type MOL
InChI Key VUIRVWPJNKZOSS-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

384.5
MW (Da)
4.77
ALogP
6
HBA
1
HBD
68.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C23H24N6
MW 384.49
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.26

Activity Summary

IC50 8 meas. best 7.77
EC50 1 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48
CHEMBL3430885
 IC50 7.77 6.9967 17.0 6
Ubiquitin carboxyl-terminal hydrolase 1
CHEMBL1795087
 IC50 7.12 7.12 76.0 1
Ubiquitin carboxyl-terminal hydrolase 7
CHEMBL2157850
 IC50 7.12 7.12 76.0 1
Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48
CHEMBL3430885
 EC50 5.52 5.52 3000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.25 hr Rattus norvegicus
T1/2 0.4333 hr Homo sapiens
T1/2 0.25 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 IC50 = 17.0 nM 7.77 Inhibition Assay: This example demonstrates reversible inhibition of USP1/UAF1 b... -
Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 IC50 = 76.0 nM 7.12 Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay 25229643
Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 IC50 = 76.0 nM 7.12 Inhibition of USP1/UAF1 complex (unknown origin) by Ub-Rho110 assay 25364867
Ubiquitin carboxyl-terminal hydrolase 1 IC50 = 76.0 nM 7.12 Inhibition of human recombinant USP1 expressed in Escherichia coli BL21 (DE3) ce... 38955347
Ubiquitin carboxyl-terminal hydrolase 7 IC50 = 76.0 nM 7.12 Inhibition of USP7 (unknown origin) 38262120
Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 IC50 = 76.0 nM 7.12 Inhibition Assay: This example demonstrates reversible inhibition of USP1/UAF1 b... -
Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 IC50 = 174.0 nM 6.76 Inhibition of USP1/UAF1 complex (unknown origin) assessed as reduction in K63-li... 25364867
Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 IC50 = 820.0 nM 6.09 Inhibition of USP1/UAF1 complex (unknown origin) by Ub-PCNA substrate assay 25364867
Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 EC50 = 3000.0 nM 5.52 Inhibition of human USP1/UAF1 in human H1299 cells assessed as reduction in colo... 25229643

Literature References

PubMed DOI Target Context # Activities
39190802 10.1021/acs.jmedchem.4c01184 Ubiquitin carboxyl-terminal hydrolase 1 8
25229643 10.1021/jm5010495 Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
25364867 10.1021/jm501061a Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 3
25229643 10.1021/jm5010495 No relevant target 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
27362876 10.1021/acs.jmedchem.6b00596 Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 2
39190802 10.1021/acs.jmedchem.4c01184 Unchecked 2
25229643 10.1021/jm5010495 ADMET 2
25229643 10.1021/jm5010495 Liver microsome 2
25229643 10.1021/jm5010495 Peroxisome proliferator-activated receptor gamma 1
25229643 10.1021/jm5010495 Liver 1
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
25229643 10.1021/jm5010495 Plasma 1
25229643 10.1021/jm5010495 Unchecked 1
25229643 10.1021/jm5010495 Adenosine receptor A3 1
25229643 10.1021/jm5010495 5-hydroxytryptamine receptor 2C 1
25229643 10.1021/jm5010495 5-hydroxytryptamine receptor 2B 1
25229643 10.1021/jm5010495 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine