Compound Detail

CHEMBL5744397

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Cc1c2c(nn1C)C(CCN1CCOCC1)N(C)S(=O)(=O)CCCn1c(C(=O)O)c(CCCOc3cccc4ccccc34)c3cccc-2c31

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5744397
Phase	Preclinical
Structure Type	MOL
InChI Key	UNUQTFNLPJFUIF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

699.9

MW (Da)

5.64

ALogP

HBA

HBD

119.1

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 9.51

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	9.51	8.5033	0.3	3
BCL2L1/BAD CHEMBL5169267	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	=	0.31	nM	9.51	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	=	3.0	nM	8.52	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	=	33.0	nM	7.48	Protein-Protein Interaction Assay: MCL-1/Noxa BH3 Peptide (MCL-1 Assay): From th...	-
BCL2L1/BAD	IC50	=	18000.0	nM	4.75	Protein-Protein Interaction Assay: BCL-XL/Bad BH3 Peptide (BCL-XL Assay): The as...	-

Data from ChEMBL 36 via Core Engine