Compound Detail

CHEMBL3687210

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CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C(C)C)CC3)c(C)c2)nc1N[C@H]1CC[C@H](O)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3687210
Phase	Preclinical
Structure Type	MOL
InChI Key	DNATWMCLYUCSCG-XUTJKUGGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

495.7

MW (Da)

3.44

ALogP

HBA

HBD

119.6

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 9.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	9.47	9.47	0.3	2
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	IC50	9.43	9.43	0.4	1
EML4-ALK CHEMBL3883330	IC50	9.31	8.635	0.5	2
ALK tyrosine kinase receptor CHEMBL4247	IC50	9.31	9.31	0.5	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	8.89	8.89	1.3	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Receptor-type tyrosine-protein kinase FLT3	IC50	=	0.34	nM	9.47	Inhibition Assay: A partial protein of only a kinase domain of FLT3 protein was ...	-
Receptor-type tyrosine-protein kinase FLT3	IC50	=	0.34	nM	9.47	Inhibition Assay: A partial protein of only a kinase domain of FLT3 protein was ...	-
Proto-oncogene tyrosine-protein kinase ROS	IC50	=	0.37	nM	9.43	Inhibition Assay: A partial protein of only a kinase domain of ROS protein was p...	-
ALK tyrosine kinase receptor	IC50	=	0.49	nM	9.31	Inhibition Assay: A recombinant retrovirus was created from expression plasmid F...	-
EML4-ALK	IC50	=	0.49	nM	9.31	Inhibition of recombinant FLAG-tagged EML4-ALK fusion protein (unknown origin) e...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	1.3	nM	8.89	Inhibition Assay: A partial protein of only a kinase domain of RET protein was p...	-
EML4-ALK	IC50	=	11.0	nM	7.96	Inhibition of recombinant FLAG-tagged EML4-ALK fusion protein (unknown origin) e...	-

Data from ChEMBL 36 via Core Engine