Compound Detail

CHEMBL507714

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COc1cc(N2CCC(N3CCN(S(C)(=O)=O)CC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL507714
Phase	Preclinical
Structure Type	MOL
InChI Key	HMXWMMRCKSDFCV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

793.9

MW (Da)

6.29

ALogP

HBA

HBD

137.3

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 12 meas. best 8.3

Ki 2 meas. best 8.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Insulin receptor CHEMBL1981	Ki	8.66	8.66	2.2	1
Insulin-like growth factor 1 receptor CHEMBL1957	IC50	8.3	7.87	5.0	2
Insulin receptor CHEMBL1981	IC50	8.3	8.3	5.0	1
Insulin-like growth factor 1 receptor CHEMBL1957	Ki	8.28	8.28	5.2	1
Epidermal growth factor receptor CHEMBL203	IC50	7.24	7.24	57.0	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	7.14	7.14	72.0	1
Receptor tyrosine-protein kinase erbB-4 CHEMBL3009	IC50	7.13	7.13	74.0	1
Serine/threonine-protein kinase B-raf CHEMBL5145	IC50	7.1	7.1	80.0	1
Aurora kinase B CHEMBL2185	IC50	6.7	6.7	200.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.6	6.6	250.0	1
Mitogen-activated protein kinase 14 CHEMBL260	IC50	6.36	6.36	440.0	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	5.92	5.92	1200.0	1
Aurora kinase A CHEMBL4722	IC50	5.8	5.8	1600.0	1

Parameter	Value	Units	Species
AUC	1060.0	ng.hr.mL-1	Mus musculus
CL	13.6	mL.min-1.kg-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Insulin receptor	Ki	=	2.2	nM	8.66	Binding affinity to insulin receptor by liquid scintillation counting	19101143
Insulin-like growth factor 1 receptor	IC50	=	5.0	nM	8.3	Inhibition of GST-tagged IGF1R (957-1367) expressed in baculovirus by time-resol...	19101143
Insulin receptor	IC50	=	5.0	nM	8.3	Inhibition of GST-tagged insulin receptor expressed in baculovirus by time-resol...	19101143
Insulin-like growth factor 1 receptor	Ki	=	5.2	nM	8.28	Binding affinity to IGF1R by liquid scintillation counting	19101143
Insulin-like growth factor 1 receptor	IC50	=	36.0	nM	7.44	Inhibition of human IGF1R autophosphorylation in transfected mouse NIH3T3 cells	19101143
Epidermal growth factor receptor	IC50	=	57.0	nM	7.24	Inhibition of EGFR	19101143
Receptor tyrosine-protein kinase erbB-2	IC50	=	72.0	nM	7.14	Inhibition of ErbB2	19101143
Receptor tyrosine-protein kinase erbB-4	IC50	=	74.0	nM	7.13	Inhibition of ErbB4	19101143
Serine/threonine-protein kinase B-raf	IC50	=	80.0	nM	7.1	Inhibition of B-raf V600E mutant	19101143
Aurora kinase B	IC50	=	200.0	nM	6.7	Inhibition of Aurora B	19101143
NON-PROTEIN TARGET	IC50	=	250.0	nM	6.6	Cytotoxicity against human COLO205 cells assessed as cell growth inhibition afte...	-
Mitogen-activated protein kinase 14	IC50	=	440.0	nM	6.36	Inhibition of p38alpha	19101143
Tyrosine-protein kinase Lck	IC50	=	1200.0	nM	5.92	Inhibition of LCK	19101143
Aurora kinase A	IC50	=	1600.0	nM	5.8	Inhibition of Aurora A	19101143

PubMed	DOI	Target Context	# Activities
19101143	10.1016/j.bmcl.2008.11.058	Insulin-like growth factor 1 receptor	3
19101143	10.1016/j.bmcl.2008.11.058	Insulin receptor	2
19101143	10.1016/j.bmcl.2008.11.058	Mus musculus	2
19101143	10.1016/j.bmcl.2008.11.058	Epidermal growth factor receptor	1
19101143	10.1016/j.bmcl.2008.11.058	Receptor tyrosine-protein kinase erbB-2	1
19101143	10.1016/j.bmcl.2008.11.058	Receptor tyrosine-protein kinase erbB-4	1
19101143	10.1016/j.bmcl.2008.11.058	Serine/threonine-protein kinase B-raf	1
19101143	10.1016/j.bmcl.2008.11.058	Aurora kinase B	1
19101143	10.1016/j.bmcl.2008.11.058	Mitogen-activated protein kinase 14	1
19101143	10.1016/j.bmcl.2008.11.058	Tyrosine-protein kinase Lck	1
19101143	10.1016/j.bmcl.2008.11.058	Aurora kinase A	1

Data from ChEMBL 36 via Core Engine