Compound Detail

CHEMBL1994318

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CC(C)N(CCCN)C(=O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1994318
Phase	Preclinical
Structure Type	MOL
InChI Key	STUPRWVTVIXNLF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

526.7

MW (Da)

6.17

ALogP

HBA

HBD

105.3

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C31H38N6O2
MW	526.69
Aromatic Rings	4
Heavy Atoms	39
NP-Likeness	-1.80

Activity Summary

Ki 16 meas. best 6.5

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Platelet-derived growth factor receptor alpha CHEMBL2007	Ki	6.5	6.5	316.2	1
Mitogen-activated protein kinase 14 CHEMBL260	Ki	6.5	6.5	316.2	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	6.2	6.2	631.0	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	6.1	6.1	794.3	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	6.1	6.1	794.3	1
Cyclin-dependent kinase 8 CHEMBL5719	Ki	5.8	5.8	1584.9	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.7	5.7	1995.3	1
Cyclin-dependent kinase 7 CHEMBL3055	Ki	5.7	5.7	1995.3	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	5.7	5.7	1995.3	1
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	Ki	5.7	5.7	1995.3	1
High affinity nerve growth factor receptor CHEMBL2815	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase PAK 4 CHEMBL4482	Ki	5.6	5.6	2511.9	1
NT-3 growth factor receptor CHEMBL5608	Ki	5.6	5.6	2511.9	1
Leukocyte tyrosine kinase receptor CHEMBL5627	Ki	5.6	5.6	2511.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 14	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Platelet-derived growth factor receptor alpha	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit PRKX	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase TAO1	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 8	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leucine-rich repeat serine/threonine-protein kinase 2	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase receptor TYRO3	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D3	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 7	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
BDNF/NT-3 growth factors receptor	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leukocyte tyrosine kinase receptor	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
NT-3 growth factor receptor	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
High affinity nerve growth factor receptor	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PAK 4	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine