Compound Detail

CHEMBL1991846

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NC(COc1cncc(C=Cc2ccncc2)c1)Cc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1991846
Phase	Preclinical
Structure Type	MOL
InChI Key	UMULGPSQNQMYNC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

331.4

MW (Da)

3.60

ALogP

HBA

HBD

61.0

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H21N3O
MW	331.42
Aromatic Rings	3
Heavy Atoms	25
NP-Likeness	-0.52

Activity Summary

Ki 14 meas. best 6.9

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	6.9	6.9	125.9	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	6.7	6.7	199.5	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	6.7	6.7	199.5	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.7	6.7	199.5	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	6.2	6.2	631.0	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	Ki	6.0	6.0	1000.0	1
Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476	Ki	5.8	5.8	1584.9	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	5.6	5.6	2511.9	1
Protein kinase C delta type CHEMBL2996	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	5.4	5.4	3981.1	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	5.3	5.3	5011.9	1
RAC-beta serine/threonine-protein kinase CHEMBL2431	Ki	5.1	5.1	7943.3	1
Casein kinase I isoform delta CHEMBL2828	Ki	5.1	5.1	7943.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
cAMP-dependent protein kinase catalytic subunit alpha	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 2	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 alpha	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
RAC-alpha serine/threonine-protein kinase	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Inhibitor of nuclear factor kappa-B kinase subunit alpha	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase beta-1	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein kinase C delta type	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-1	Ki	=	3981.07	nM	5.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase MRCK alpha	Ki	=	5011.87	nM	5.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	5011.87	nM	5.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
RAC-beta serine/threonine-protein kinase	Ki	=	7943.28	nM	5.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform delta	Ki	=	7943.28	nM	5.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine