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Compound Detail

CHEMBL3960740

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C[C@H](NC(=O)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)COP(=O)(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3960740
Phase Preclinical
Structure Type MOL
InChI Key YLVTVASIGAVYHO-LVXARBLLSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

702.6
MW (Da)
3.22
ALogP
8
HBA
4
HBD
171.2
PSA (Ų)
0.15
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H34F3N4O8P
MW 702.62
Aromatic Rings 3
Heavy Atoms 49
NP-Likeness -0.85

Activity Summary

Ki 4 meas. best 8.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-8
CHEMBL3776
 Ki 8.36 8.36 4.4 1
Caspase-1
CHEMBL4800
 Ki 8.28 8.28 5.3 1
Caspase-6
CHEMBL3308
 Ki 8.14 8.14 7.3 1
Caspase-3
CHEMBL2334
 Ki 7.28 7.28 52.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-8 Ki = 4.4 nM 8.36 Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with A... -
Caspase-1 Ki = 5.3 nM 8.28 Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Va... -
Caspase-6 Ki = 7.3 nM 8.14 Inhibition of recombinant MCH2 (unknown origin) pre-incubated for 60 mins with A... -
Caspase-3 Ki = 52.0 nM 7.28 Inhibition of recombinant CPP32 (unknown origin) pre-incubated for 60 mins with ... -

Data from ChEMBL 36 via Core Engine