Compound Detail

CHEMBL2087461

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O=C(NOCCO)c1ccc2cnsc2c1Nc1ccc(I)cc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2087461
Phase	Preclinical
Structure Type	MOL
InChI Key	RWZBARRAYNKEQD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

473.3

MW (Da)

3.44

ALogP

HBA

HBD

83.5

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 6 meas. best 9.22

IC50 6 meas. best 7.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	EC50	9.22	9.135	0.6	2
A-375 CHEMBL613859	EC50	8.15	8.15	7.0	2
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	IC50	7.92	7.87	12.0	2
NON-PROTEIN TARGET CHEMBL3879801	EC50	7.36	7.36	44.0	1
HCT-116 CHEMBL394	EC50	7.36	7.36	44.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	5.89	5.89	1300.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	5.75	5.75	1800.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.05	5.05	9000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity mitogen-activated protein kinase kinase 1	EC50	=	0.6	nM	9.22	Inhibition of MEK1-mediated ERK1 phosphorylation in human HCT116 cells after 2 h...	22506516
Dual specificity mitogen-activated protein kinase kinase 1	EC50	=	0.9	nM	9.05	Inhibition of MEK1-mediated ERK1 phosphorylation in human A375 cells after 2 hrs...	22506516
A-375	EC50	=	7.0	nM	8.15	Antiproliferative activity against human A375 cells after 72 hrs by CellTiterGlo...	22506516
A-375	EC50	=	7.0	nM	8.15	Antiproliferative activity against human A375 cells assessed as inhibition of ce...	25193232
Dual specificity mitogen-activated protein kinase kinase 1	IC50	=	12.0	nM	7.92	Inhibition of MEK1 (unknown origin) by HTRF assay	25193232
Dual specificity mitogen-activated protein kinase kinase 1	IC50	=	15.0	nM	7.82	Inhibition of MEK1-mediated ERK1 phosphorylation after 30 mins by HTRF assay	22506516
HCT-116	EC50	=	44.0	nM	7.36	Antiproliferative activity against human HCT116 cells after 72 hrs by CellTiterG...	22506516
NON-PROTEIN TARGET	EC50	=	44.0	nM	7.36	Antiproliferative activity against human HCT116 cells assessed as inhibition of ...	25193232
Cytochrome P450 2C9	IC50	=	1300.0	nM	5.89	Inhibition of CYP2C9 (unknown origin)	25193232
Cytochrome P450 2C19	IC50	=	1800.0	nM	5.75	Inhibition of CYP2C19 (unknown origin)	25193232
Cytochrome P450 3A4	IC50	=	9000.0	nM	5.05	Inhibition of CYP3A4 (unknown origin) using testosterone substrate	25193232
Cytochrome P450 3A4	IC50	=	9000.0	nM	5.05	Inhibition of CYP3A4 (unknown origin) using midazolam substrate	25193232

PubMed	DOI	Target Context	# Activities
22506516	10.1021/jm2017094	Dual specificity mitogen-activated protein kinase kinase 1	3
22506516	10.1021/jm2017094	Unchecked	2
25193232	10.1016/j.bmcl.2014.08.008	Cytochrome P450 3A4	2
22506516	10.1021/jm2017094	HCT-116	1
22506516	10.1021/jm2017094	A-375	1
22506516	10.1021/jm2017094	Cytochrome P450 2C9	1
22506516	10.1021/jm2017094	Cytochrome P450 2C19	1
25193232	10.1016/j.bmcl.2014.08.008	NON-PROTEIN TARGET	1
25193232	10.1016/j.bmcl.2014.08.008	Dual specificity mitogen-activated protein kinase kinase 1	1
25193232	10.1016/j.bmcl.2014.08.008	Cytochrome P450 1A2	1
25193232	10.1016/j.bmcl.2014.08.008	Cytochrome P450 2D6	1
25193232	10.1016/j.bmcl.2014.08.008	Cytochrome P450 2C19	1
25193232	10.1016/j.bmcl.2014.08.008	Cytochrome P450 2C9	1
25193232	10.1016/j.bmcl.2014.08.008	No relevant target	1
25193232	10.1016/j.bmcl.2014.08.008	A-375	1

Data from ChEMBL 36 via Core Engine