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Compound Detail

CHEMBL1199895

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CC(C)[C@H](NC(=O)C(=O)Nc1ccncc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1199895
Phase Preclinical
Structure Type MOL
InChI Key XZRKFMJNFCREPB-LIRRHRJNSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

542.4
MW (Da)
1.32
ALogP
7
HBA
4
HBD
163.8
PSA (Ų)
0.19
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22F4N4O7
MW 542.44
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness -0.83

Activity Summary

Ki 4 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-6
CHEMBL3308
 Ki 6.19 6.19 641.0 1
Caspase-8
CHEMBL3776
 Ki 5.81 5.81 1550.0 1
Caspase-1
CHEMBL4800
 Ki 4.65 4.65 22600.0 1
Caspase-3
CHEMBL2334
 Ki 4.58 4.58 26100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-6 Ki = 641.0 nM 6.19 Inhibition of recombinant MCH2 (unknown origin) pre-incubated for 60 mins with A... -
Caspase-8 Ki = 1550.0 nM 5.81 Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with A... -
Caspase-1 Ki = 22600.0 nM 4.65 Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Va... -
Caspase-3 Ki = 26100.0 nM 4.58 Inhibition of recombinant CPP32 (unknown origin) pre-incubated for 60 mins with ... -

Data from ChEMBL 36 via Core Engine