Compound Detail

CHEMBL2012891

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Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOC[C@@H](O)CO)c2c1C(=O)CCC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2012891
Phase	Preclinical
Structure Type	MOL
InChI Key	WRVBDJLAGINJKL-NSHDSACASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

517.3

MW (Da)

2.05

ALogP

HBA

HBD

112.8

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 8.7

IC50 1 meas. best 7.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
COLO 205 CHEMBL614561	EC50	8.7	8.7	2.0	1
A-375 CHEMBL613859	EC50	8.6	8.6	2.5	1
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	IC50	7.77	7.77	17.0	1

Parameter	Value	Units	Species
T1/2	0.6	hr	Rattus norvegicus
T1/2	0.3667	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
COLO 205	EC50	=	2.0	nM	8.7	Cytotoxicity against human COLO205 cells after 72 hrs by MTS assay	22406151
A-375	EC50	=	2.5	nM	8.6	Cytotoxicity against human A375 cells after 72 hrs by MTS assay	22406151
Dual specificity mitogen-activated protein kinase kinase 1	IC50	=	17.0	nM	7.77	Inhibition of MEK1-mediated ERK1 phosphorylation using IPTTPITTYFFFK-5FAM-COOH a...	22406151

PubMed	DOI	Target Context	# Activities
22406151	10.1016/j.bmcl.2012.02.026	Liver microsomes	2
22406151	10.1016/j.bmcl.2012.02.026	A-375	1
22406151	10.1016/j.bmcl.2012.02.026	COLO 205	1
22406151	10.1016/j.bmcl.2012.02.026	Dual specificity mitogen-activated protein kinase kinase 1	1

Data from ChEMBL 36 via Core Engine