Compound Detail

CHEMBL4206065

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COc1cc2c(cc1-c1cnn3ccc(-c4ccnc5[nH]ccc45)cc13)CN(C)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4206065
Phase	Preclinical
Structure Type	MOL
InChI Key	DRTOCQUQJDNMBT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

395.5

MW (Da)

4.50

ALogP

HBA

HBD

58.5

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein kinase C iota type CHEMBL2598	IC50	8.3	8.3	5.0	1
Protein kinase C alpha type CHEMBL299	IC50	6.85	6.85	140.0	1
Protein kinase C epsilon type CHEMBL3582	IC50	6.28	6.28	520.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein kinase C iota type	IC50	=	5.0	nM	8.3	Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in bacul...	29688013
Protein kinase C alpha type	IC50	=	140.0	nM	6.85	Inhibition of full-length N-terminal GST-fused human PKC-alpha expressed in bacu...	29688013
Protein kinase C epsilon type	IC50	=	520.0	nM	6.28	Inhibition of full-length N-terminal GST-fused human PKC-epsilon expressed in ba...	29688013

PubMed	DOI	Target Context	# Activities
29688013	10.1021/acs.jmedchem.8b00060	Protein kinase C iota type	1
29688013	10.1021/acs.jmedchem.8b00060	Protein kinase C alpha type	1
29688013	10.1021/acs.jmedchem.8b00060	Protein kinase C epsilon type	1
29688013	10.1021/acs.jmedchem.8b00060	HCCLM3	1

Data from ChEMBL 36 via Core Engine