Compound Detail

CHEMBL1985092

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Oc1ccc(-c2n[nH]c(Nc3cccc(Cl)c3)c2-c2ccc(O)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1985092
Phase	Preclinical
Structure Type	MOL
InChI Key	KJVWCDAPVMWKLJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

377.8

MW (Da)

5.55

ALogP

HBA

HBD

81.2

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H16ClN3O2
MW	377.83
Aromatic Rings	4
Heavy Atoms	27
NP-Likeness	-0.87

Activity Summary

Ki 59 meas. best 7.2

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rho-associated protein kinase 2 CHEMBL2973	Ki	7.2	7.2	63.1	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	7.2	7.2	63.1	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.7	6.7	199.5	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	6.6	6.6	251.2	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	6.5	6.5	316.2	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	6.5	6.5	316.2	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	6.4	6.4	398.1	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	6.4	6.4	398.1	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.3	6.3	501.2	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	6.3	6.3	501.2	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	6.2	6.2	631.0	1
Tyrosine-protein kinase Fer CHEMBL3982	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	6.2	6.2	631.0	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	6.1	6.1	794.3	1
Megakaryocyte-associated tyrosine-protein kinase CHEMBL4175	Ki	6.1	6.1	794.3	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	6.0	6.0	1000.0	1
Tyrosine-protein kinase SYK CHEMBL2599	Ki	6.0	6.0	1000.0	1
Tyrosine-protein kinase Srms CHEMBL5703	Ki	6.0	6.0	1000.0	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.0	6.0	1000.0	1
Epidermal growth factor receptor CHEMBL203	Ki	5.9	5.9	1258.9	1
SRSF protein kinase 1 CHEMBL4375	Ki	5.9	5.9	1258.9	1
NT-3 growth factor receptor CHEMBL5608	Ki	5.9	5.9	1258.9	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	5.9	5.9	1258.9	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	5.9	5.9	1258.9	1
Death-associated protein kinase 3 CHEMBL2468	Ki	5.9	5.9	1258.9	1
Misshapen-like kinase 1 CHEMBL5518	Ki	5.8	5.8	1584.9	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	5.8	5.8	1584.9	1
cGMP-dependent protein kinase 1 CHEMBL4273	Ki	5.8	5.8	1584.9	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	5.7	5.7	1995.3	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	5.7	5.7	1995.3	1
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Ki	5.6	5.6	2511.9	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	5.6	5.6	2511.9	1
Casein kinase I isoform delta CHEMBL2828	Ki	5.6	5.6	2511.9	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	5.6	5.6	2511.9	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	5.6	5.6	2511.9	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	5.5	5.5	3162.3	1
Protein kinase C delta type CHEMBL2996	Ki	5.5	5.5	3162.3	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	5.5	5.5	3162.3	1
Calcium/calmodulin-dependent protein kinase type II subunit beta CHEMBL4121	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	5.5	5.5	3162.3	1
RAC-gamma serine/threonine-protein kinase CHEMBL4816	Ki	5.4	5.4	3981.1	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.4	5.4	3981.1	1
LIM domain kinase 1 CHEMBL3836	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	5.3	5.3	5011.9	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	5.3	5.3	5011.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rho-associated protein kinase 2	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 17A	Ki	=	63.1	nM	7.2	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...	-
Ribosomal protein S6 kinase beta-1	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-3	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit PRKX	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase N2	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Sgk2	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Maternal embryonic leucine zipper kinase	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fer	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase receptor UFO	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Megakaryocyte-associated tyrosine-protein kinase	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase SYK	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 3	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Srms	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine