Compound Detail

CHEMBL1933938

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CC(C)(N)CNC(=O)c1c(Nc2ccc(I)cc2F)sc2c1CC(C)(C)CNC2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1933938
Phase	Preclinical
Structure Type	MOL
InChI Key	INBLNUOYZJIQBN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

544.4

MW (Da)

4.01

ALogP

HBA

HBD

96.2

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.22	8.22	6.0	1
Dual specificity mitogen-activated protein kinase kinase; MEK1/2 CHEMBL2111289	IC50	7.85	7.85	14.0	1
HT-29 CHEMBL384	IC50	7.1	7.1	79.0	1

Parameter	Value	Units	Species
AUC	1239.0	ng.hr.mL-1	Mus musculus
Cmax	593.28	nM	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	6.0	nM	8.22	Inhibition of Erk phosphorylation in human HT-29 cells	22119475
Dual specificity mitogen-activated protein kinase kinase; MEK1/2	IC50	=	14.0	nM	7.85	Inhibition of human MEK using fluorescein-labelled Erk-tide as substrate after 2...	22119475
HT-29	IC50	=	79.0	nM	7.1	Antiproliferative activity against human HT-29 cells	22119475

PubMed	DOI	Target Context	# Activities
22119475	10.1016/j.bmcl.2011.10.105	Mus musculus	8
22119475	10.1016/j.bmcl.2011.10.105	Unchecked	1
22119475	10.1016/j.bmcl.2011.10.105	HT-29	1
22119475	10.1016/j.bmcl.2011.10.105	Dual specificity mitogen-activated protein kinase kinase; MEK1/2	1
22119475	10.1016/j.bmcl.2011.10.105	No relevant target	1
22119475	10.1016/j.bmcl.2011.10.105	Hepatocyte	1

Data from ChEMBL 36 via Core Engine