Compound Detail

CHEMBL1765097

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O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)c1ccc(N2CCCCC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1765097
Phase	Preclinical
Structure Type	MOL
InChI Key	ABBVAIMDGQMDHS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

374.4

MW (Da)

3.68

ALogP

HBA

HBD

78.1

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 7 meas. best 7.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mast/stem cell growth factor receptor Kit CHEMBL1936	Ki	7.92	7.92	12.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	7.5	7.5	32.0	1
Tyrosine-protein kinase ITK/TSK CHEMBL2959	Ki	7.03	7.03	93.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Ki	5.75	5.75	1800.0	1
Aurora kinase A CHEMBL4722	Ki	5.58	5.58	2600.0	1
Dual specificity protein kinase TTK CHEMBL3983	Ki	5.54	5.54	2900.0	1
Aurora kinase B/Inner centromere protein CHEMBL3430907	Ki	5.13	5.13	7400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mast/stem cell growth factor receptor Kit	Ki	=	12.0	nM	7.92	Inhibition of c-Kit after 45 mins by radiometric phosphate incorporation assay	21391610
Receptor-type tyrosine-protein kinase FLT3	Ki	=	32.0	nM	7.5	Inhibition of Flt3 after 20 mins by radiometric phosphate incorporation assay	21391610
Tyrosine-protein kinase ITK/TSK	Ki	=	93.0	nM	7.03	Inhibition of Itk after 40 mins by radiometric phosphate incorporation assay	21391610
Proto-oncogene tyrosine-protein kinase Src	Ki	=	1800.0	nM	5.75	Inhibition of Src after 10 mins by radiometric phosphate incorporation assay	21391610
Aurora kinase A	Ki	=	2600.0	nM	5.58	Inhibition of full length N-terminal His-tagged Aurora A (unknown origin) using ...	29764757
Dual specificity protein kinase TTK	Ki	=	2900.0	nM	5.54	Inhibition of full length human Mps1 using fluorescence-labeled H236 peptide as ...	29764757
Aurora kinase B/Inner centromere protein	Ki	=	7400.0	nM	5.13	Inhibition of human full length N-terminal GST-tagged Aurora B (1 to 344 end res...	29764757

PubMed	DOI	Target Context	# Activities
21391610	10.1021/jm101499u	Tyrosine-protein kinase ITK/TSK	1
21391610	10.1021/jm101499u	Mast/stem cell growth factor receptor Kit	1
21391610	10.1021/jm101499u	Receptor-type tyrosine-protein kinase FLT3	1
21391610	10.1021/jm101499u	Proto-oncogene tyrosine-protein kinase Src	1
29764757	10.1016/j.bmc.2018.04.033	Dual specificity protein kinase TTK	1
29764757	10.1016/j.bmc.2018.04.033	Aurora kinase A	1
29764757	10.1016/j.bmc.2018.04.033	Aurora kinase B/Inner centromere protein	1

Data from ChEMBL 36 via Core Engine