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Compound Detail

CHEMBL567785

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N#Cc1nc(Nc2cccc(Cl)c2)nc(NC2CCCC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL567785
Phase Preclinical
Structure Type MOL
InChI Key QNUYHZAYXDMWMT-UHFFFAOYSA-N
13
Targets
14
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

314.8
MW (Da)
3.49
ALogP
6
HBA
2
HBD
86.5
PSA (Ų)
0.90
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H15ClN6
MW 314.78
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.63

Activity Summary

IC50 14 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cruzipain
CHEMBL3563
 IC50 8.7 7.9 2.0 2
Unchecked
CHEMBL612545
 IC50 8.22 8.22 6.0 1
Cathepsin K
CHEMBL268
 IC50 7.76 7.76 17.4 1
Procathepsin L
CHEMBL3837
 IC50 6.51 6.51 309.0 1
Papain
CHEMBL4779
 IC50 6.29 6.29 512.9 1
Cathepsin L2
CHEMBL3272
 IC50 6.08 6.08 831.8 1
Tissue-type plasminogen activator
CHEMBL1873
 IC50 6.07 6.07 851.1 1
Caspase-6
CHEMBL3308
 IC50 5.29 5.29 5128.6 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.22 5.22 6000.0 1
Cathepsin S
CHEMBL2954
 IC50 5.19 5.19 6456.5 1
Cathepsin Z
CHEMBL4160
 IC50 5.19 5.19 6456.5 1
Caspase-14
CHEMBL5991
 IC50 4.85 4.85 14125.4 1
Pro-cathepsin H
CHEMBL2225
 IC50 4.84 4.84 14454.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cruzipain IC50 = 2.0 nM 8.7 Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluor... 19908842
Unchecked IC50 = 6.0 nM 8.22 Inhibition of recombinant Trypanosoma brucei rhodesain after 5 mins by spectrofl... 19908842
Cathepsin K IC50 = 17.38 nM 7.76 Inhibition of human Cathepsin K/O2 19908842
Cruzipain IC50 = 79.0 nM 7.1 Inhibition of Trypanosoma cruzi cruzain after 15 mins 19908842
Procathepsin L IC50 = 309.03 nM 6.51 Inhibition of human Cathepsin L 19908842
Papain IC50 = 512.86 nM 6.29 Inhibition of papaya papain 19908842
Cathepsin L2 IC50 = 831.76 nM 6.08 Inhibition of human Cathepsin V 19908842
Tissue-type plasminogen activator IC50 = 851.14 nM 6.07 Inhibition of human tPA 19908842
Caspase-6 IC50 = 5128.61 nM 5.29 Inhibition of human Caspase 6 19908842
Trypanosoma brucei brucei IC50 = 6000.0 nM 5.22 Antitrypanosomal activity against Trypanosoma brucei brucei 221 infected in huma... 19908842
Cathepsin S IC50 = 6456.54 nM 5.19 Inhibition of human Cathepsin S 19908842
Cathepsin Z IC50 = 6456.54 nM 5.19 Inhibition of human Cathepsin X/Z 19908842
Caspase-14 IC50 = 14125.38 nM 4.85 Inhibition of human Caspase 14 19908842
Pro-cathepsin H IC50 = 14454.4 nM 4.84 Inhibition of human Cathepsin H 19908842

Literature References

PubMed DOI Target Context # Activities
19908842 10.1021/jm901069a Unchecked 2
19908842 10.1021/jm901069a Trypanosoma cruzi 2
19908842 10.1021/jm901069a Cruzipain 2
19908842 10.1021/jm901069a Trypanosoma brucei brucei 1
19908842 10.1021/jm901069a Caspase-6 1
19908842 10.1021/jm901069a Caspase-14 1
19908842 10.1021/jm901069a Pro-cathepsin H 1
19908842 10.1021/jm901069a Cathepsin K 1
19908842 10.1021/jm901069a Procathepsin L 1
19908842 10.1021/jm901069a Cathepsin S 1
19908842 10.1021/jm901069a Cathepsin L2 1
19908842 10.1021/jm901069a Papain 1
19908842 10.1021/jm901069a Cathepsin Z 1
19908842 10.1021/jm901069a Tissue-type plasminogen activator 1
19908842 10.1021/jm901069a Mus musculus 1
19908842 10.1021/jm901069a Rattus norvegicus 1
19908842 10.1021/jm901069a Canis familiaris 1
19908842 10.1021/jm901069a J774 1

Data from ChEMBL 36 via Core Engine