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Compound Detail

CHEMBL3932441

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c1ccc(CN2CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3932441
Phase Preclinical
Structure Type MOL
InChI Key HSCFCMDPCFLHTC-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

392.6
MW (Da)
3.00
ALogP
6
HBA
0
HBD
38.7
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H32N6
MW 392.55
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.43

Activity Summary

IC50 2 meas. best 6.75
Ki 2 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-5
CHEMBL3131
 Ki 7.39 7.39 41.0 1
Caspase-5
CHEMBL3131
 IC50 6.75 6.75 178.0 1
Caspase-1
CHEMBL4801
 Ki 6.7 6.7 200.0 1
Caspase-1
CHEMBL4801
 IC50 6.16 6.16 700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-5 Ki = 41.0 nM 7.39 Inhibition of human recombinant DTT-activated caspase-5 expressed in Escherichia... 27777011
Caspase-5 IC50 = 178.0 nM 6.75 Inhibition of human recombinant DTT-activated caspase-5 expressed in Escherichia... 27777011
Caspase-1 Ki = 200.0 nM 6.7 Inhibition of human recombinant N-terminal His-tagged DTT-activated caspase-1 ex... 27777011
Caspase-1 IC50 = 700.0 nM 6.16 Inhibition of human recombinant N-terminal His-tagged DTT-activated caspase-1 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-5 2
27777011 10.1016/j.bmcl.2016.10.025 Caspase-4 1

Data from ChEMBL 36 via Core Engine