Compound Detail

CHEMBL88486

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

C[S+]([O-])c1ccc(-c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL88486
Phase	Preclinical
Structure Type	MOL
InChI Key	IADKHNLYTDEPGD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

376.5

MW (Da)

5.29

ALogP

HBA

HBD

51.7

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 14 CHEMBL260	IC50	8.3	8.29	5.0	2
Mitogen-activated protein kinase 14 CHEMBL4825	IC50	8.29	8.29	5.1	1
Glucagon receptor CHEMBL1985	IC50	8.28	8.28	5.3	1
Mitogen-activated protein kinase 11 CHEMBL3961	IC50	8.09	8.09	8.1	1
MAP kinase p38 CHEMBL2094115	IC50	7.19	7.19	65.0	1
RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906	IC50	6.33	6.33	470.0	1
Mitogen-activated protein kinase 9 CHEMBL4179	IC50	5.82	5.47	1500.0	2
Mitogen-activated protein kinase 8 CHEMBL2276	IC50	4.8	4.8	16000.0	1

Parameter	Value	Units	Species
AUC	790.57	ng.hr.mL-1	Rattus norvegicus
AUC	3764.6	ng.hr.mL-1	Rattus norvegicus
AUC	304.93	ng.hr.mL-1	Rattus norvegicus
AUC	6286.88	ng.hr.mL-1	Rattus norvegicus
Clp	42.6	M min-1 kg-1	Rattus norvegicus
Clp	22.5	M min-1 kg-1	Rattus norvegicus
Cmax	310.0	nM	Rattus norvegicus
Cmax	5710.0	nM	Rattus norvegicus
F	25.6	%	Rattus norvegicus
T1/2	0.6517	hr	Rattus norvegicus
T1/2	1.062	hr	Rattus norvegicus
T1/2	2.042	hr	Rattus norvegicus
T1/2	2.588	hr	Rattus norvegicus
Tmax	1.0	hr	Rattus norvegicus
Tmax	1.05	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 14	IC50	=	5.0	nM	8.3	Inhibition of Mitogen-activated protein kinase p38 alpha	9873604
Mitogen-activated protein kinase 14	IC50	=	5.1	nM	8.29	Inhibitory potency evaluated against rat p38 kinase	9873604
Mitogen-activated protein kinase 14	IC50	=	5.3	nM	8.28	Inhibitory activity against p38-alpha kinase	10201821
Glucagon receptor	IC50	=	5.309	nM	8.28	Antagonist activity at human glucagon receptor	-
Mitogen-activated protein kinase 11	IC50	=	8.1	nM	8.09	Inhibition of Mitogen-activated protein kinase p38 beta	9873604
MAP kinase p38	IC50	=	65.0	nM	7.19	Inhibition of LPS-induced p38-related TNF alpha release from human monocytes	9873604
RAF proto-oncogene serine/threonine-protein kinase	IC50	=	470.0	nM	6.33	Inhibition of RAF kinase	9873604
Mitogen-activated protein kinase 9	IC50	=	1500.0	nM	5.82	Inhibition of c-Jun N-terminal kinase 2-beta 1	9873604
Mitogen-activated protein kinase 9	IC50	=	7610.0	nM	5.12	Inhibition of c-Jun N-terminal kinase 2-alpha 2	9873604
Mitogen-activated protein kinase 8	IC50	=	16000.0	nM	4.8	Inhibition of c-Jun N-terminal kinase 1-alpha 1	9873604

PubMed	DOI	Target Context	# Activities
9873604	10.1016/s0960-894x(98)00495-8	Rattus norvegicus	19
9873604	10.1016/s0960-894x(98)00495-8	Mitogen-activated protein kinase 14	2
9873604	10.1016/s0960-894x(98)00495-8	Mitogen-activated protein kinase 9	2
9873604	10.1016/s0960-894x(98)00495-8	RAF proto-oncogene serine/threonine-protein kinase	1
9873604	10.1016/s0960-894x(98)00495-8	Mitogen-activated protein kinase 11	1
9873604	10.1016/s0960-894x(98)00495-8	Mitogen-activated protein kinase 12	1
9873604	10.1016/s0960-894x(98)00495-8	Mitogen-activated protein kinase 8	1
9873604	10.1016/s0960-894x(98)00495-8	MAP kinase p38	1
10201821	10.1016/s0960-894x(99)00081-5	Glucagon receptor	1
10201821	10.1016/s0960-894x(99)00081-5	Mitogen-activated protein kinase 14	1
-	10.1007/s00044-013-0801-3	Glucagon receptor	1

Data from ChEMBL 36 via Core Engine