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Compound Detail

CHEMBL3984293

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O=[N+]([O-])c1ccc(CN2CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3984293
Phase Preclinical
Structure Type MOL
InChI Key KQLWSSDYPGXCNL-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

437.6
MW (Da)
2.91
ALogP
8
HBA
0
HBD
81.9
PSA (Ų)
0.50
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 C23H31N7O2
MW 437.55
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.61

Activity Summary

IC50 3 meas. best 6.37
Ki 3 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-5
CHEMBL3131
 Ki 7.0 7.0 99.0 1
Caspase-1
CHEMBL4801
 Ki 6.89 6.89 129.0 1
Caspase-4
CHEMBL2226
 Ki 6.67 6.67 215.0 1
Caspase-5
CHEMBL3131
 IC50 6.37 6.37 430.0 1
Caspase-1
CHEMBL4801
 IC50 6.35 6.35 450.0 1
Caspase-4
CHEMBL2226
 IC50 6.24 6.24 580.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-5 Ki = 99.0 nM 7.0 Inhibition of human recombinant DTT-activated caspase-5 expressed in Escherichia... 27777011
Caspase-1 Ki = 129.0 nM 6.89 Inhibition of human recombinant N-terminal His-tagged DTT-activated caspase-1 ex... 27777011
Caspase-4 Ki = 215.0 nM 6.67 Inhibition of human recombinant N-terminal His-tagged DTT-activated caspase-4 ex... 27777011
Caspase-5 IC50 = 430.0 nM 6.37 Inhibition of human recombinant DTT-activated caspase-5 expressed in Escherichia... 27777011
Caspase-1 IC50 = 450.0 nM 6.35 Inhibition of human recombinant N-terminal His-tagged DTT-activated caspase-1 ex... 27777011
Caspase-4 IC50 = 580.0 nM 6.24 Inhibition of human recombinant N-terminal His-tagged DTT-activated caspase-4 ex... 27777011

Literature References

PubMed DOI Target Context # Activities
27777011 10.1016/j.bmcl.2016.10.025 Caspase-1 2
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

Data from ChEMBL 36 via Core Engine