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Compound Detail

CHEMBL5715932

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CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@H](C=O)CC(=O)O.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5715932
Phase Preclinical
Structure Type MOL
InChI Key DMUVMYXFMMONRW-NVOIZEPQSA-N
Parent Compound CHEMBL478081
Active Moiety CHEMBL478081
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

500.6
MW (Da)
-0.81
ALogP
7
HBA
6
HBD
208.1
PSA (Ų)
0.15
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H37F3N4O11
MW 614.57
Aromatic Rings 0
Heavy Atoms 35
NP-Likeness 0.52

Activity Summary

IC50 11 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-9
CHEMBL2273
 IC50 8.7 8.7 2.0 2
Caspase-6
CHEMBL3308
 IC50 8.05 7.3833 8.9 3
Caspase-3
CHEMBL2334
 IC50 7.87 7.095 13.6 2
Caspase-8
CHEMBL3776
 IC50 7.58 7.58 26.0 2
Caspase-7
CHEMBL3468
 IC50 6.79 6.79 162.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-9 IC50 = 2.0 nM 8.7 Selectivity interaction (Enzymatic assay) EUB0002178aAD CASP9 -
Caspase-9 IC50 = 2.0 nM 8.7 Selectivity interaction (Enzymatic assay) EUB0002178aAD CASP9 -
Caspase-6 IC50 = 8.9 nM 8.05 Affinity Biochemical interaction: (enzymatic assay (fluorogenic substrate cleava... -
Caspase-3 IC50 = 13.6 nM 7.87 Affinity Biochemical interaction: (enzymatic assay (fluorogenic substrate cleava... -
Caspase-6 IC50 = 16.2 nM 7.79 Affinity Biochemical interaction: (enzymatic assay (fluorogenic substrate cleava... -
Caspase-8 IC50 = 26.0 nM 7.58 Selectivity interaction (Enzymatic assay) EUB0002178aAD CASP8 -
Caspase-8 IC50 = 26.0 nM 7.58 Selectivity interaction (Enzymatic assay) EUB0002178aAD CASP8 -
Caspase-7 IC50 = 162.1 nM 6.79 Selectivity interaction (Enzymatic assay) EUB0002178aAD CASP7 -
Caspase-7 IC50 = 162.1 nM 6.79 Selectivity interaction (Enzymatic assay) EUB0002178aAD CASP7 -
Caspase-3 IC50 = 480.0 nM 6.32 Affinity Biochemical interaction: (enzymatic assay (fluorogenic substrate cleava... -
Caspase-6 IC50 = 490.0 nM 6.31 Affinity On-target Cellular interaction: (Fluorogenic cell-permeable peptidic su... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5715260 Caspase-8 2
- 10.6019/CHEMBL5715260 Caspase-9 2
- 10.6019/CHEMBL5723035 Caspase-3 2
- 10.6019/CHEMBL5723035 Caspase-6 2
- 10.6019/CHEMBL5715260 Caspase-7 2
- 10.6019/CHEMBL5724709 HEK-293T 2
- 10.6019/CHEMBL5724709 U2OS 2
- 10.6019/CHEMBL5724709 Fibroblast 2
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
- 10.6019/CHEMBL5724796 Transcription intermediary factor 1-alpha 1
- 10.6019/CHEMBL5724796 Peregrin 1
- 10.6019/CHEMBL5724796 Fibroblast growth factor receptor 2 1
- 10.6019/CHEMBL5724796 Tyrosine-protein kinase ABL1 1
- 10.6019/CHEMBL5724796 Aurora kinase A 1
- 10.6019/CHEMBL5724796 Mitogen-activated protein kinase 1 1
- 10.6019/CHEMBL5724796 Glycogen synthase kinase-3 beta 1
- 10.6019/CHEMBL5724796 Cyclin-dependent kinase 2 1
- 10.6019/CHEMBL5724796 Casein kinase I isoform delta 1
- 10.6019/CHEMBL5723379 Caspase-6 1

Data from ChEMBL 36 via Core Engine