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Compound Detail

CHEMBL5852143

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CCc1c2c(nn1C)COCC1CC1Cn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c31
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5852143
Phase Preclinical
Structure Type MOL
InChI Key NNIZSKXUZBQRNK-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

602.1
MW (Da)
7.43
ALogP
6
HBA
1
HBD
78.5
PSA (Ų)
0.20
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H33ClFN3O4
MW 602.11
Aromatic Rings 5
Heavy Atoms 43
NP-Likeness -0.57

Activity Summary

IC50 9 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.85 8.4067 1.4 3
BCL2L1/BAD
CHEMBL5169267
 IC50 4.85 4.774 14000.0 5
BCL2/BAD
CHEMBL5169266
 IC50 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1.4 nM 8.85 MCL-1/Noxa BH3 Peptide (MCL-1 Assay): The dose-dependent inhibition by the compo... -
Unchecked IC50 = 5.6 nM 8.25 MCL-1/Noxa BH3 Peptide (MCL-1 Assay): The dose-dependent inhibition by the compo... -
Unchecked IC50 = 7.6 nM 8.12 MCL-1/Noxa BH3 Peptide (MCL-1 Assay): The dose-dependent inhibition by the compo... -
BCL2L1/BAD IC50 = 14000.0 nM 4.85 BCL-XL/Bad BH3 Peptide (BCL-XL Assay): The dose-dependent inhibition by the comp... -
BCL2L1/BAD IC50 = 15000.0 nM 4.82 BCL-XL/Bad BH3 Peptide (BCL-XL Assay): The dose-dependent inhibition by the comp... -
BCL2L1/BAD IC50 = 16000.0 nM 4.8 BCL-XL/Bad BH3 Peptide (BCL-XL Assay): The dose-dependent inhibition by the comp... -
BCL2/BAD IC50 = 18000.0 nM 4.75 BCL-2/Bad BH3 Peptide (BCL-2 Assay): The dose-dependent inhibition by the compou... -
BCL2L1/BAD IC50 = 20000.0 nM 4.7 BCL-XL/Bad BH3 Peptide (BCL-XL Assay): The dose-dependent inhibition by the comp... -
BCL2L1/BAD IC50 = 20000.0 nM 4.7 BCL-XL/Bad BH3 Peptide (BCL-XL Assay): The dose-dependent inhibition by the comp... -

Data from ChEMBL 36 via Core Engine