Compound Detail

CHEMBL2136015

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c1ccc(C2=NN(c3ccccc3)C(c3ccccc3)C2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2136015
Phase	Preclinical
Structure Type	MOL
InChI Key	FGCZQOHSWGMVPN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

298.4

MW (Da)

5.04

ALogP

HBA

HBD

15.6

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 5.27

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cathepsin H CHEMBL3309115	Ki	5.27	5.27	5388.0	1
Cathepsin B CHEMBL3232689	Ki	4.04	4.04	90900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cathepsin H	Ki	=	5388.0	nM	5.27	Competitive inhibition of goat liver cathepsin H using Leu-betaNA substrate by L...	24913985
Cathepsin B	Ki	=	90900.0	nM	4.04	Competitive inhibition of goat liver cathepsin B using BANA substrate by Linewea...	24913985

PubMed	DOI	Target Context	# Activities
-	10.1007/s00044-011-9735-9	Bacillus subtilis	2
-	10.1007/s00044-011-9735-9	Candida albicans	2
-	10.1007/s00044-011-9735-9	Aspergillus niger	2
-	10.1007/s00044-011-9735-9	Klebsiella pneumoniae	2
-	10.1007/s00044-011-9735-9	Pseudomonas aeruginosa	2
-	10.1007/s00044-011-9735-9	Streptococcus pyogenes	2
24913985	10.1016/j.bmc.2014.05.037	Cathepsin B	2
24913985	10.1016/j.bmc.2014.05.037	Cathepsin H	2
-	10.1007/s00044-011-9735-9	NON-PROTEIN TARGET	1
-	10.1007/s00044-011-9735-9	Mus musculus	1

Data from ChEMBL 36 via Core Engine