Compound Detail

CHEMBL4580612

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Cc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3c2[nH]c2ccccc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4580612
Phase	Preclinical
Structure Type	MOL
InChI Key	YKUPEMQIMWOEKX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

442.5

MW (Da)

4.31

ALogP

HBA

HBD

119.5

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	4.89	4.89	12800.0	1
A-375 CHEMBL613859	IC50	4.83	4.83	14700.0	1
HL-60 CHEMBL383	IC50	4.58	4.58	26300.0	1
Unchecked CHEMBL612545	IC50	4.5	4.5	31700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	12800.0	nM	4.89	Antiproliferative activity against human A549 cells assessed as cell viability i...	31252285
A-375	IC50	=	14700.0	nM	4.83	Antiproliferative activity against human A375 cells assessed as cell viability i...	31252285
HL-60	IC50	=	26300.0	nM	4.58	Antiproliferative activity against human HL60 cells assessed as cell viability i...	31252285
Unchecked	IC50	=	31700.0	nM	4.5	Inhibition of recombinant N-terminal GST-tagged human BRAF (433-726 residues) ex...	31252285

PubMed	DOI	Target Context	# Activities
31252285	10.1016/j.ejmech.2019.06.027	Unchecked	3
31252285	10.1016/j.ejmech.2019.06.027	HEK293	1
31252285	10.1016/j.ejmech.2019.06.027	A549	1
31252285	10.1016/j.ejmech.2019.06.027	A-375	1
31252285	10.1016/j.ejmech.2019.06.027	HL-60	1

Data from ChEMBL 36 via Core Engine