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Compound Detail

CHEMBL3934331

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CC(C)[C@H](NC(=O)C(=O)Nc1cccc2ccccc12)C(=O)NC(CC(=O)O)C(=O)CF
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3934331
Phase Preclinical
Structure Type MOL
InChI Key DCOFJYKNJPKGOK-CVMIBEPCSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

445.4
MW (Da)
1.42
ALogP
5
HBA
4
HBD
141.7
PSA (Ų)
0.43
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24FN3O6
MW 445.45
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.49

Activity Summary

Ki 4 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-8
CHEMBL3776
 Ki 8.89 8.89 1.3 1
Caspase-1
CHEMBL4800
 Ki 8.74 8.74 1.8 1
Caspase-6
CHEMBL3308
 Ki 7.77 7.77 17.0 1
Caspase-3
CHEMBL2334
 Ki 7.5 7.5 32.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-8 Ki = 1.3 nM 8.89 Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with A... -
Caspase-1 Ki = 1.8 nM 8.74 Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Va... -
Caspase-6 Ki = 17.0 nM 7.77 Inhibition of recombinant MCH2 (unknown origin) pre-incubated for 60 mins with A... -
Caspase-3 Ki = 32.0 nM 7.5 Inhibition of recombinant CPP32 (unknown origin) pre-incubated for 60 mins with ... -

Data from ChEMBL 36 via Core Engine