Compound Detail

CHEMBL1968380

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CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1968380
Phase	Preclinical
Structure Type	MOL
InChI Key	XQVVPGYIWAGRNI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

521.7

MW (Da)

3.56

ALogP

HBA

HBD

102.9

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C28H39N7O3
MW	521.67
Aromatic Rings	2
Heavy Atoms	38
NP-Likeness	-1.08

Activity Summary

Ki 32 meas. best 8.3

IC50 1 meas. best 7.6

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase PLK3 CHEMBL4897	Ki	8.3	8.3	5.0	1
Bromodomain-containing protein 4 CHEMBL1163125	IC50	7.6	7.6	25.0	1
Death-associated protein kinase 3 CHEMBL2468	Ki	7.1	7.1	79.4	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	6.9	6.9	125.9	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	6.8	6.8	158.5	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	6.7	6.7	199.5	1
ALK tyrosine kinase receptor CHEMBL4247	Ki	6.6	6.6	251.2	1
Epidermal growth factor receptor CHEMBL203	Ki	6.6	6.6	251.2	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	6.6	6.6	251.2	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	6.5	6.5	316.2	1
Tyrosine-protein kinase Fes/Fps CHEMBL5455	Ki	6.4	6.4	398.1	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	6.3	6.3	501.2	1
Focal adhesion kinase 1 CHEMBL2695	Ki	6.3	6.3	501.2	1
Protein-tyrosine kinase 2-beta CHEMBL5469	Ki	6.2	6.2	631.0	1
Phosphorylase b kinase gamma catalytic chain, liver/testis isoform CHEMBL2349	Ki	6.2	6.2	631.0	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.2	6.2	631.0	1
Casein kinase I isoform gamma-3 CHEMBL5084	Ki	6.1	6.1	794.3	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase Nek4 CHEMBL5819	Ki	6.0	6.0	1000.0	1
Tyrosine-protein kinase Fer CHEMBL3982	Ki	5.8	5.8	1584.9	1
Casein kinase I isoform delta CHEMBL2828	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	5.8	5.8	1584.9	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	5.8	5.8	1584.9	1
Calcium/calmodulin-dependent protein kinase type II subunit beta CHEMBL4121	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	5.7	5.7	1995.3	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	5.6	5.6	2511.9	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	5.6	5.6	2511.9	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	5.6	5.6	2511.9	1
Misshapen-like kinase 1 CHEMBL5518	Ki	5.6	5.6	2511.9	1
Protein kinase C gamma type CHEMBL2938	Ki	5.5	5.5	3162.3	1
Insulin receptor CHEMBL1981	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	5.1	5.1	7943.3	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	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 PLK3	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Bromodomain-containing protein 4	IC50	=	25.0	nM	7.6	Inhibition of recombinant full length human N-terminal His6-tagged BRD4 (2 to 13...	30529546
Death-associated protein kinase 3	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D3	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Calcium/calmodulin-dependent protein kinase type II subunit delta	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Calcium/calmodulin-dependent protein kinase type II subunit gamma	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
ALK tyrosine kinase receptor	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Epidermal growth factor receptor	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Maternal embryonic leucine zipper kinase	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D2	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fes/Fps	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK2	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Focal adhesion kinase 1	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Phosphorylase b kinase gamma catalytic chain, liver/testis isoform	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein-tyrosine kinase 2-beta	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-3	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
STE20-like serine/threonine-protein kinase	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Nek4	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-3	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
30529546	10.1016/j.ejmech.2018.11.018	Bromodomain-containing protein 4	1

Data from ChEMBL 36 via Core Engine