Compound Detail

CHEMBL1987007

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CN1CCC(NC(=O)c2cc3c(-c4ccccc4)n[nH]c3s2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1987007
Phase	Preclinical
Structure Type	MOL
InChI Key	RIBBPSYZBQQTQC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

340.4

MW (Da)

3.12

ALogP

HBA

HBD

61.0

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H20N4OS
MW	340.45
Aromatic Rings	3
Heavy Atoms	24
NP-Likeness	-1.53

Activity Summary

Ki 30 meas. best 7.1

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	7.1	7.1	79.4	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	7.0	7.0	100.0	1
Serine/threonine-protein kinase BRSK1 CHEMBL5650	Ki	6.7	6.7	199.5	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	6.5	6.5	316.2	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	6.5	6.5	316.2	1
Aurora kinase B CHEMBL2185	Ki	6.3	6.3	501.2	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	6.2	6.2	631.0	1
3-phosphoinositide-dependent protein kinase 1 CHEMBL2534	Ki	6.2	6.2	631.0	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	6.1	6.1	794.3	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase DCLK1 CHEMBL5683	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	6.0	6.0	1000.0	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	6.0	6.0	1000.0	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	5.7	5.7	1995.3	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.6	5.6	2511.9	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	5.6	5.6	2511.9	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase pim-3 CHEMBL5407	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase Nek4 CHEMBL5819	Ki	5.5	5.5	3162.3	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	5.4	5.4	3981.1	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	5.4	5.4	3981.1	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	5.3	5.3	5011.9	1
Casein kinase I isoform delta CHEMBL2828	Ki	5.3	5.3	5011.9	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	5.2	5.2	6309.6	1
Mitogen-activated protein kinase 1 CHEMBL4040	Ki	5.1	5.1	7943.3	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	5.1	5.1	7943.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase Chk2	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase BRSK1	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 17A	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Maternal embryonic leucine zipper kinase	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit PRKX	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D3	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
3-phosphoinositide-dependent protein kinase 1	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
5'-AMP-activated protein kinase catalytic subunit alpha-1	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D2	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-1	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 3	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase DCLK1	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase receptor UFO	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-3	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-3	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 9	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine