Compound Detail

CHEMBL1342337

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Cc1cc(C)c(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1342337
Phase	Preclinical
Structure Type	MOL
InChI Key	NONUKFOJUHFZAO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

431.5

MW (Da)

4.45

ALogP

HBA

HBD

103.7

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 5.92

EC50 2 meas. best 6.56

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein RecA CHEMBL1741171	EC50	6.56	6.56	277.0	1
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase CHEMBL1741212	IC50	5.92	5.15	1190.0	2
Hexokinase HKDC1 CHEMBL1741200	IC50	5.33	5.09	4720.0	2
Glucose-6-phosphate 1-dehydrogenase CHEMBL5347	IC50	5.06	5.06	8730.0	1
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	4.98	4.98	10473.5	1
Zinc finger protein mex-5 CHEMBL1293319	EC50	4.41	4.41	38593.0	1
Aminopeptidase N CHEMBL4117	IC50	4.31	4.31	48480.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein RecA	EC50	=	277.0	nM	6.56	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	1190.0	nM	5.92	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Hexokinase HKDC1	IC50	=	4720.0	nM	5.33	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ...	-
Glucose-6-phosphate 1-dehydrogenase	IC50	=	8730.0	nM	5.06	PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectiv...	-
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	10473.55	nM	4.98	PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito...	-
Hexokinase HKDC1	IC50	=	14200.0	nM	4.85	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ...	-
Zinc finger protein mex-5	EC50	=	38593.0	nM	4.41	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	41400.0	nM	4.38	PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de...	-
Aminopeptidase N	IC50	=	48480.0	nM	4.31	PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopep...	-

Data from ChEMBL 36 via Core Engine