Compound Detail

CHEMBL4081576

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CCCC(/C=C1\CC(CO)(COC(=O)c2cn(C)c3ccccc23)OC1=O)CCC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4081576
Phase	Preclinical
Structure Type	MOL
InChI Key	GNIYOZALILMSSH-LDADJPATSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

413.5

MW (Da)

4.16

ALogP

HBA

HBD

77.8

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 6.88

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RAS guanyl-releasing protein 1 CHEMBL5953	Ki	6.88	6.88	133.0	1
Protein kinase C epsilon type CHEMBL3582	Ki	6.53	6.53	295.0	1
Protein kinase C alpha type CHEMBL299	Ki	6.3	6.3	504.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RAS guanyl-releasing protein 1	Ki	=	133.0	nM	6.88	Displacement of [20-3H]phorbol 12,13-dibutyrate from RasGRP1 (unknown origin) in...	28392275
Protein kinase C epsilon type	Ki	=	295.0	nM	6.53	Displacement of [20-3H]phorbol 12,13-dibutyrate from PKCepsilon (unknown origin)...	28392275
Protein kinase C alpha type	Ki	=	504.0	nM	6.3	Displacement of [20-3H]phorbol 12,13-dibutyrate from PKCalpha (unknown origin) i...	28392275

PubMed	DOI	Target Context	# Activities
28392275	10.1016/j.bmc.2017.03.022	Unchecked	3
28392275	10.1016/j.bmc.2017.03.022	RAS guanyl-releasing protein 1	1
28392275	10.1016/j.bmc.2017.03.022	Protein kinase C epsilon type	1
28392275	10.1016/j.bmc.2017.03.022	Protein kinase C alpha type	1

Data from ChEMBL 36 via Core Engine