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Compound Detail

CHEMBL5589657

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C#CCCCNC(=O)c1ccc(-n2cnc(NC(=O)[C@H]3CCN(C#N)C3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5589657
Phase Preclinical
Structure Type MOL
InChI Key LSHAYFDZIOIKII-KRWDZBQOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

390.4
MW (Da)
1.76
ALogP
6
HBA
2
HBD
103.0
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N6O2
MW 390.45
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.54

Activity Summary

IC50 1 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ubiquitin carboxyl-terminal hydrolase isozyme L1
CHEMBL6159
 IC50 7.3 7.3 50.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ubiquitin carboxyl-terminal hydrolase isozyme L1 IC50 = 50.0 nM 7.3 Inhibition of 6His-tagged human UCHL1 using Ub-Rh110Gly as fluorogenic substrate... 38897928

Literature References

PubMed DOI Target Context # Activities
38897928 10.1021/acs.jmedchem.4c00230 Ubiquitin carboxyl-terminal hydrolase isozyme L1 2

Data from ChEMBL 36 via Core Engine