Compound Detail

CHEMBL1684073

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Cc1c(Nc2ccc(I)cc2F)c2c(=O)n(CCO)cnc2n(C)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1684073
Phase	Preclinical
Structure Type	MOL
InChI Key	BHYRCPCOADFHLX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

470.2

MW (Da)

1.88

ALogP

HBA

HBD

89.2

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 8.05

IC50 1 meas. best 8.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	IC50	8.4	8.4	4.0	1
COLO 205 CHEMBL614561	EC50	8.05	8.05	9.0	1
A-375 CHEMBL613859	EC50	7.75	7.75	18.0	1

Parameter	Value	Units	Species
T1/2	3.333	hr	Homo sapiens
T1/2	3.333	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity mitogen-activated protein kinase kinase 1	IC50	=	4.0	nM	8.4	Inhibition of MEK1 by IMAP assay	21310613
COLO 205	EC50	=	9.0	nM	8.05	Cytotoxicity against human COLO205 cells after 72 hrs by MTS assay	21310613
A-375	EC50	=	18.0	nM	7.75	Cytotoxicity against human A375 cells after 72 hrs by MTS assay	21310613

PubMed	DOI	Target Context	# Activities
21310613	10.1016/j.bmcl.2011.01.071	Liver microsomes	2
21310613	10.1016/j.bmcl.2011.01.071	Dual specificity mitogen-activated protein kinase kinase 1	1
21310613	10.1016/j.bmcl.2011.01.071	A-375	1
21310613	10.1016/j.bmcl.2011.01.071	COLO 205	1

Data from ChEMBL 36 via Core Engine