Compound Detail

CHEMBL2087874

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CN(C)CCOc1ccc(-c2oc3ncnc(NCC4SCCS4)c3c2-c2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2087874
Phase	Preclinical
Structure Type	MOL
InChI Key	IHWDTUMEQRTNBN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

492.7

MW (Da)

5.72

ALogP

HBA

HBD

63.4

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.7

IC50 1 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Activated CDC42 kinase 1 CHEMBL4599	Ki	9.7	9.61	0.2	2
Activated CDC42 kinase 1 CHEMBL2079848	IC50	8.0	8.0	10.0	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	6.86	6.86	138.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Activated CDC42 kinase 1	Ki	=	0.2	nM	9.7	Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 ...	22929232
Activated CDC42 kinase 1	Ki	=	0.3	nM	9.52	Inhibition of ACK1 kinase (unknown origin)	25699576
Activated CDC42 kinase 1	IC50	=	10.0	nM	8.0	Inhibition of ACK1 in mouse C8 cells assessed as decrease in cell viability afte...	22929232
Tyrosine-protein kinase Lck	Ki	=	138.0	nM	6.86	Inhibition of human LCK using peptide poly[Glu:Tyr] (4:1) substrate by 33P Hotsp...	25699576

PubMed	DOI	Target Context	# Activities
22929232	10.1016/j.bmcl.2012.08.020	Activated CDC42 kinase 1	2
25699576	10.1021/jm501929n	Tyrosine-protein kinase Lck	1
25699576	10.1021/jm501929n	Activated CDC42 kinase 1	1

Data from ChEMBL 36 via Core Engine