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Compound Detail

CHEMBL3895496

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c1cncc(CN2CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3895496
Phase Preclinical
Structure Type MOL
InChI Key ADCRWKOZMQLEEC-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

393.5
MW (Da)
2.39
ALogP
7
HBA
0
HBD
51.6
PSA (Ų)
0.77
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 C22H31N7
MW 393.54
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.60

Activity Summary

IC50 5 meas. best 6.81
Ki 3 meas. best 7.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-5
CHEMBL3131
 Ki 7.23 7.23 59.0 1
Caspase-5
CHEMBL3131
 IC50 6.81 6.33 155.0 3
Caspase-1
CHEMBL4801
 Ki 6.27 6.27 534.0 1
Caspase-4
CHEMBL2226
 Ki 6.06 6.06 870.0 1
Caspase-1
CHEMBL4801
 IC50 5.73 5.73 1870.0 1
Caspase-4
CHEMBL2226
 IC50 5.63 5.63 2350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-5 Ki = 59.0 nM 7.23 Inhibition of human recombinant DTT-activated caspase-5 expressed in Escherichia... 27777011
Caspase-5 IC50 = 155.0 nM 6.81 Inhibition of human recombinant DTT-activated caspase-5 expressed in Escherichia... 27777011
Caspase-5 IC50 = 254.0 nM 6.59 Inhibition of human recombinant DTT-activated caspase-5 expressed in Escherichia... 27777011
Caspase-1 Ki = 534.0 nM 6.27 Inhibition of human recombinant N-terminal His-tagged DTT-activated caspase-1 ex... 27777011
Caspase-4 Ki = 870.0 nM 6.06 Inhibition of human recombinant N-terminal His-tagged DTT-activated caspase-4 ex... 27777011
Caspase-1 IC50 = 1870.0 nM 5.73 Inhibition of human recombinant N-terminal His-tagged DTT-activated caspase-1 ex... 27777011
Caspase-4 IC50 = 2350.0 nM 5.63 Inhibition of human recombinant N-terminal His-tagged DTT-activated caspase-4 ex... 27777011
Caspase-5 IC50 = 2560.0 nM 5.59 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-5 6
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 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