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Compound Detail

CHEMBL3237999

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Cc1cccc(-c2nnc(-c3cccc(C)c3)n2N)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3237999
Phase Preclinical
Structure Type MOL
InChI Key XBESQYLDQPSZDZ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

264.3
MW (Da)
2.94
ALogP
4
HBA
1
HBD
56.7
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16N4
MW 264.33
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.26

Activity Summary

Ki 2 meas. best 4.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin B
CHEMBL3232689
 Ki 4.42 4.42 38500.0 1
Cathepsin H
CHEMBL3309115
 Ki 4.27 4.27 53200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin B Ki = 38500.0 nM 4.42 Non-competitive inhibition of cathepsin B in goat liver using alpha-N-benzoyl-D,... 24642566
Cathepsin H Ki = 53200.0 nM 4.27 Non-competitive inhibition of cathepsin H in goat liver using Leu-betaNA as subs... 24642566

Literature References

PubMed DOI Target Context # Activities
24642566 10.1016/j.ejmech.2014.03.007 Unchecked 2
24642566 10.1016/j.ejmech.2014.03.007 Cathepsin B 2
24642566 10.1016/j.ejmech.2014.03.007 Cathepsin H 2

Data from ChEMBL 36 via Core Engine