Compound Detail

CHEMBL249295

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CN1CCN([C@H]2C[C@@H](c3nc(-c4ccc5ccc(-c6ccccc6)nc5c4)c4c(N)nccn43)C2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL249295
Phase	Preclinical
Structure Type	MOL
InChI Key	PDJARQSWGDDFHH-PSWAGMNNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

489.6

MW (Da)

4.69

ALogP

HBA

HBD

75.6

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 7.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Insulin-like growth factor 1 receptor CHEMBL1957	IC50	7.72	7.4867	19.0	6
Mitogen-activated protein kinase 3 CHEMBL3385	IC50	6.68	6.68	210.0	1
Mitogen-activated protein kinase 1 CHEMBL4040	IC50	6.68	6.68	210.0	1
Mitogen-activated protein kinase 6 CHEMBL5121	IC50	6.68	6.68	210.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.08	5.08	8300.0	1

Parameter	Value	Units	Species
AUC	28705.0	ng.hr.mL-1	Rattus norvegicus
AUC	34546.0	ng.hr.mL-1	Mus musculus
CL	16.0	mL.min-1.kg-1	Rattus norvegicus
CL	19.0	mL.min-1.kg-1	Mus musculus
Cmax	1350.0	nM	Rattus norvegicus
Cmax	2200.0	nM	Mus musculus
F	100.0	%	Rattus norvegicus
F	100.0	%	Mus musculus
T1/2	28.7	hr	Rattus norvegicus
T1/2	20.0	hr	Rattus norvegicus
T1/2	23.6	hr	Mus musculus
T1/2	5.0	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Insulin-like growth factor 1 receptor	IC50	=	19.0	nM	7.72	Inhibition of human IGF1R expressed in mouse 3T3 cells by ELISA based assay	21251824
Insulin-like growth factor 1 receptor	IC50	=	19.0	nM	7.72	Inhibition of human recombinant IGF-1 receptor expressed in mouse 3T3 cells trea...	21425998
Insulin-like growth factor 1 receptor	IC50	=	24.0	nM	7.62	Inhibition of human recombinant IGF-1 receptor in presence of ATP by ELISA analy...	21425998
Insulin-like growth factor 1 receptor	IC50	=	37.0	nM	7.43	Inhibition of human IGF1R expressed in Sf21 cells by time-resolved fluorescence ...	17689078
Insulin-like growth factor 1 receptor	IC50	=	58.0	nM	7.24	Inhibition IGF1R phosphorylation in human MiaPaCa2 cells	17689078
Insulin-like growth factor 1 receptor	IC50	=	65.0	nM	7.19	Inhibition of IGF1R phosphorylation in human MIAPaCa cells by ELISA	20817523
Mitogen-activated protein kinase 3	IC50	=	210.0	nM	6.68	Inhibition of ERK1 (unknown origin)	37300915
Mitogen-activated protein kinase 1	IC50	=	210.0	nM	6.68	Inhibition of ERK2 (unknown origin)	37300915
Mitogen-activated protein kinase 6	IC50	=	210.0	nM	6.68	Inhibition of ERK3 (unknown origin)	37300915
Cytochrome P450 3A4	IC50	=	8300.0	nM	5.08	Inhibition of CYP3A4 (unknown origin) using luciferin as substrate in presence o...	21425998

PubMed	DOI	Target Context	# Activities
21425998	10.4155/fmc.09.89	ADMET	20
17689078	10.1016/j.bmcl.2007.07.037	Insulin-like growth factor 1 receptor	2
-	10.6019/CHEMBL3301361	No relevant target	2
21425998	10.4155/fmc.09.89	Insulin-like growth factor 1 receptor	2
20817523	10.1016/j.bmcl.2010.08.052	Insulin-like growth factor 1 receptor	1
20817523	10.1016/j.bmcl.2010.08.052	Epidermal growth factor receptor	1
20817523	10.1016/j.bmcl.2010.08.052	Receptor tyrosine-protein kinase erbB-2	1
21251824	10.1016/j.bmcl.2010.12.094	Insulin-like growth factor 1 receptor	1
37300915	10.1016/j.ejmech.2023.115544	Mitogen-activated protein kinase 3	1
37300915	10.1016/j.ejmech.2023.115544	Mitogen-activated protein kinase 1	1
37300915	10.1016/j.ejmech.2023.115544	Mitogen-activated protein kinase 6	1
21425998	10.4155/fmc.09.89	Cytochrome P450 3A4	1

Data from ChEMBL 36 via Core Engine