Compound Detail

CHEMBL2058540

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CC(C)n1nc(C#Cc2cccc(N)c2)c2c(N)ncnc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2058540
Phase	Preclinical
Structure Type	MOL
InChI Key	XYHJHIRTHHPPSJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

292.4

MW (Da)

1.97

ALogP

HBA

HBD

95.6

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	6.96	6.96	110.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	6.41	6.34	390.0	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.85	5.85	1400.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	110.0	nM	6.96	Inhibition of RET by commercial radiometric assay	22559926
Tyrosine-protein kinase ABL1	IC50	=	390.0	nM	6.41	Inhibition of Abl T315I mutant (unknown origin) after 30 mins by phosphocellulos...	26562217
Tyrosine-protein kinase ABL1	IC50	=	540.0	nM	6.27	Inhibition of human wild-type Abl after 30 mins by phosphocellulose paper disk a...	26562217
NON-PROTEIN TARGET	IC50	=	1400.0	nM	5.85	Growth inhibition of mouse BA/F3 cells expressing wild-type Bcr-Abl after 48 hrs...	26562217
NON-PROTEIN TARGET	IC50	=	1400.0	nM	5.85	Growth inhibition of mouse BA/F3 cells expressing Bcr-Abl T315I mutant after 48 ...	26562217

PubMed	DOI	Target Context	# Activities
22559926	10.1021/jm3003944	Proto-oncogene tyrosine-protein kinase receptor Ret	2
26562217	10.1021/acs.jmedchem.5b01125	Tyrosine-protein kinase ABL1	2
26562217	10.1021/acs.jmedchem.5b01125	NON-PROTEIN TARGET	2
26562217	10.1021/acs.jmedchem.5b01125	Unchecked	1
26562217	10.1021/acs.jmedchem.5b01125	BaF3	1

Data from ChEMBL 36 via Core Engine