Compound Detail

CHEMBL5766468

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CCc1c2c(nn1C)CN(C)S(=O)(=O)CCCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(F)c-2c31

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5766468
Phase	Preclinical
Structure Type	MOL
InChI Key	JLKMBCSAJBVARW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

636.7

MW (Da)

5.91

ALogP

HBA

HBD

106.7

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 8.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Induced myeloid leukemia cell differentiation protein Mcl-1/Phorbol-12-myristate-13-acetate-induced protein 1 CHEMBL6066576	IC50	8.89	8.3767	1.3	3
BCL2/BAD CHEMBL5169266	IC50	4.75	4.75	18000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Induced myeloid leukemia cell differentiation protein Mcl-1/Phorbol-12-myristate-13-acetate-induced protein 1	IC50	=	1.3	nM	8.89	Protein-Protein Interaction Assay: MCL-1/Noxa BH3 Peptide (MCL-1 Assay): From th...	-
Induced myeloid leukemia cell differentiation protein Mcl-1/Phorbol-12-myristate-13-acetate-induced protein 1	IC50	=	1.7	nM	8.77	Protein-Protein Interaction Assay: MCL-1/Noxa BH3 Peptide (MCL-1 Assay): From th...	-
Induced myeloid leukemia cell differentiation protein Mcl-1/Phorbol-12-myristate-13-acetate-induced protein 1	IC50	=	34.0	nM	7.47	Protein-Protein Interaction Assay: MCL-1/Noxa BH3 Peptide (MCL-1 Assay): From th...	-
BCL2/BAD	IC50	=	18000.0	nM	4.75	Protein-Protein Interaction Assay: BCL-2/Bad BH3 Peptide (BCL-2 Assay): The assa...	-

Data from ChEMBL 36 via Core Engine