Compound Detail

CHEMBL459753

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COc1ccc(OCCCN(C)C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL459753
Phase	Preclinical
Structure Type	MOL
InChI Key	LQRGRVAYEDLPTG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

493.5

MW (Da)

4.02

ALogP

HBA

HBD

130.4

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Insulin-like growth factor 1 receptor CHEMBL1957	IC50	8.1	7.595	8.0	2
Mitogen-activated protein kinase 8 CHEMBL2276	IC50	6.2	6.2	631.0	1

Parameter	Value	Units	Species
AUC	85.0	ng.hr/ml/mg/kg	Rattus norvegicus
CL	112.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	389.03	nM	Rattus norvegicus
F	60.0	%	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Insulin-like growth factor 1 receptor	IC50	=	8.0	nM	8.1	Inhibition of IGF-1R	19071018
Insulin-like growth factor 1 receptor	IC50	=	81.0	nM	7.09	Inhibition of phospho IGFR1 by cellular assay	19071018
Mitogen-activated protein kinase 8	IC50	=	631.0	nM	6.2	Inhibition of His-tagged JNK1	19071018

PubMed	DOI	Target Context	# Activities
19071018	10.1016/j.bmcl.2008.11.077	Rattus norvegicus	4
19071018	10.1016/j.bmcl.2008.11.077	Insulin-like growth factor 1 receptor	2
19071018	10.1016/j.bmcl.2008.11.077	Mitogen-activated protein kinase 8	1

Data from ChEMBL 36 via Core Engine