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Compound Detail

CHEMBL101622

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CC(C)CC(NC(=O)CNCC(Cc1ccccc1)c1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL101622
Phase Preclinical
Structure Type MOL
InChI Key JMCSMHDKXZIFQR-VKTRECPLSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

481.6
MW (Da)
1.88
ALogP
6
HBA
4
HBD
116.8
PSA (Ų)
0.34
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H35N3O5
MW 481.59
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness 0.11

Activity Summary

IC50 5 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 6.5 6.5 320.0 1
Caspase-6
CHEMBL3308
 IC50 6.23 6.23 589.0 1
Caspase-1
CHEMBL4801
 IC50 6.1 6.1 790.0 1
Caspase-8
CHEMBL3776
 IC50 6.0 6.0 990.0 1
Caspase-7
CHEMBL3468
 IC50 5.54 5.54 2920.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 320.0 nM 6.5 Inhibition of Caspase-3 12270186
Caspase-6 IC50 = 589.0 nM 6.23 Inhibition of Caspase-6 12270186
Caspase-1 IC50 = 790.0 nM 6.1 Inhibition of Caspase-1 enzyme 12270186
Caspase-8 IC50 = 990.0 nM 6.0 Inhibition of Caspase-8 enzyme 12270186
Caspase-7 IC50 = 2920.0 nM 5.54 Inhibition of Caspase-7 enzyme 12270186

Literature References

PubMed DOI Target Context # Activities
12270186 10.1016/s0960-894x(02)00630-3 Caspase-1 1
12270186 10.1016/s0960-894x(02)00630-3 Caspase-3 1
12270186 10.1016/s0960-894x(02)00630-3 Caspase-6 1
12270186 10.1016/s0960-894x(02)00630-3 Caspase-7 1
12270186 10.1016/s0960-894x(02)00630-3 Caspase-8 1

Data from ChEMBL 36 via Core Engine