Compound Detail

CHEMBL472392

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COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL472392
Phase	Preclinical
Structure Type	MOL
InChI Key	RDCUCMDUDZPOOV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

514.7

MW (Da)

5.16

ALogP

HBA

HBD

92.2

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 8.7

IC50 1 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Activated CDC42 kinase 1 CHEMBL4599	Ki	8.7	8.35	2.0	2
Activated CDC42 kinase 1 CHEMBL4599	IC50	7.7	7.7	20.0	1

Parameter	Value	Units	Species
AUC	104.0	ng.hr.mL-1	Rattus norvegicus
CL	95.0	mL.min-1.kg-1	Rattus norvegicus
MRT	3.5	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Activated CDC42 kinase 1	Ki	=	2.0	nM	8.7	Inhibition of histidine-tagged ACK1 (amino acids 117 to 489) expressed in SF9 ce...	18993068
Activated CDC42 kinase 1	Ki	=	10.0	nM	8.0	Inhibition of flag-tagged ACK1 autophosphorylation expressed in human 293 cells	18993068
Activated CDC42 kinase 1	IC50	=	20.0	nM	7.7	Inhibition of ACK1 kinase (unknown origin)	25699576

PubMed	DOI	Target Context	# Activities
18993068	10.1016/j.bmcl.2008.10.092	Rattus norvegicus	4
18993068	10.1016/j.bmcl.2008.10.092	Activated CDC42 kinase 1	2
25699576	10.1021/jm501929n	Activated CDC42 kinase 1	1

Data from ChEMBL 36 via Core Engine