Compound Detail

CHEMBL4099579

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4099579
Phase	Preclinical
Structure Type	MOL
InChI Key	WMOCKUYLGCVFJM-DEDYPNTBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

441.6

MW (Da)

5.08

ALogP

HBA

HBD

77.8

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein kinase C epsilon type CHEMBL3582	Ki	7.22	7.22	59.6	1
RAS guanyl-releasing protein 1 CHEMBL5953	Ki	7.2	7.2	63.3	1
Protein kinase C alpha type CHEMBL299	Ki	6.97	6.97	106.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein kinase C epsilon type	Ki	=	59.6	nM	7.22	Displacement of [20-3H]phorbol 12,13-dibutyrate from PKCepsilon (unknown origin)...	28392275
RAS guanyl-releasing protein 1	Ki	=	63.3	nM	7.2	Displacement of [20-3H]phorbol 12,13-dibutyrate from RasGRP1 (unknown origin) in...	28392275
Protein kinase C alpha type	Ki	=	106.0	nM	6.97	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