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Compound Detail

CHEMBL6061347

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CCc1c2c(nn1C)C(c1ccccc1)OCCCCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c31
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6061347
Phase Preclinical
Structure Type MOL
InChI Key RJNIBEXFQRAROW-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

666.2
MW (Da)
9.16
ALogP
6
HBA
1
HBD
78.5
PSA (Ų)
0.16
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H37ClFN3O4
MW 666.19
Aromatic Rings 6
Heavy Atoms 48
NP-Likeness -0.72

Activity Summary

IC50 2 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.57 8.57 2.7 1
BCL2/BAD
CHEMBL5169266
 IC50 4.88 4.88 13200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2.7 nM 8.57 Protein-Protein Interaction Assay: MCL-1/Noxa BH3 Peptide (MCL-1 Assay): The dos... -
BCL2/BAD IC50 = 13200.0 nM 4.88 Protein-Protein Interaction Assay: BCL-2/Bad BH3 Peptide (BCL-2 Assay): The dose... -

Data from ChEMBL 36 via Core Engine