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Compound Detail

CHEMBL3949842

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c1ccc(CCN2CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3949842
Phase Preclinical
Structure Type MOL
InChI Key GRTICURLEQIPRO-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

406.6
MW (Da)
3.04
ALogP
6
HBA
0
HBD
38.7
PSA (Ų)
0.73
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H34N6
MW 406.58
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.31

Activity Summary

IC50 3 meas. best 7.68
Ki 3 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-4
CHEMBL2226
 Ki 8.1 8.1 8.0 1
Caspase-5
CHEMBL3131
 Ki 7.8 7.8 16.0 1
Caspase-1
CHEMBL4801
 Ki 7.8 7.8 16.0 1
Caspase-4
CHEMBL2226
 IC50 7.68 7.68 21.0 1
Caspase-1
CHEMBL4801
 IC50 7.25 7.25 56.0 1
Caspase-5
CHEMBL3131
 IC50 7.15 7.15 71.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-4 Ki = 8.0 nM 8.1 Inhibition of human recombinant N-terminal His-tagged DTT-activated caspase-4 ex... 27777011
Caspase-1 Ki = 16.0 nM 7.8 Inhibition of human recombinant N-terminal His-tagged DTT-activated caspase-1 ex... 27777011
Caspase-5 Ki = 16.0 nM 7.8 Inhibition of human recombinant DTT-activated caspase-5 expressed in Escherichia... 27777011
Caspase-4 IC50 = 21.0 nM 7.68 Inhibition of human recombinant N-terminal His-tagged DTT-activated caspase-4 ex... 27777011
Caspase-1 IC50 = 56.0 nM 7.25 Inhibition of human recombinant N-terminal His-tagged DTT-activated caspase-1 ex... 27777011
Caspase-5 IC50 = 71.0 nM 7.15 Inhibition of human recombinant DTT-activated caspase-5 expressed in Escherichia... 27777011

Literature References

PubMed DOI Target Context # Activities
27777011 10.1016/j.bmcl.2016.10.025 Caspase-1 7
27777011 10.1016/j.bmcl.2016.10.025 Caspase-4 2
27777011 10.1016/j.bmcl.2016.10.025 Caspase-5 2
27777011 10.1016/j.bmcl.2016.10.025 Unchecked 2
27777011 10.1016/j.bmcl.2016.10.025 Cathepsin B 1
27777011 10.1016/j.bmcl.2016.10.025 Papain 1
27777011 10.1016/j.bmcl.2016.10.025 Calpain-1 catalytic subunit 1
27777011 10.1016/j.bmcl.2016.10.025 Cathepsin K 1

Data from ChEMBL 36 via Core Engine