Compound Detail

CHEMBL1982980

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CC(C)=C(C)c1cccc2c(CCCOc3cccc(Cl)c3Cl)c(C(=O)O)[nH]c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1982980
Phase	Preclinical
Structure Type	MOL
InChI Key	PVPLRSZFJZXNCU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

432.4

MW (Da)

7.00

ALogP

HBA

HBD

62.3

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H23Cl2NO3
MW	432.35
Aromatic Rings	3
Heavy Atoms	29
NP-Likeness	-0.37

Activity Summary

Ki 25 meas. best 6.5

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	Ki	6.5	6.5	316.2	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	6.2	6.2	631.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	6.0	6.0	1000.0	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	5.9	5.9	1258.9	1
Misshapen-like kinase 1 CHEMBL5518	Ki	5.8	5.8	1584.9	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	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
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	5.7	5.7	1995.3	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	5.7	5.7	1995.3	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	5.7	5.7	1995.3	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	5.6	5.6	2511.9	1
Calcium/calmodulin-dependent protein kinase type 1 CHEMBL2493	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase Nek4 CHEMBL5819	Ki	5.6	5.6	2511.9	1
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase PLK1 CHEMBL3024	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
Lymphokine-activated killer T-cell-originated protein kinase CHEMBL4896	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase PLK3 CHEMBL4897	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase pim-3 CHEMBL5407	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase PAK 1 CHEMBL4600	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	5.2	5.2	6309.6	1
Aurora kinase B CHEMBL2185	Ki	5.2	5.2	6309.6	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Receptor tyrosine-protein kinase erbB-2	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 2	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK2	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 5	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Misshapen-like kinase 1	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 4	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Calcium/calmodulin-dependent protein kinase type II subunit gamma	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Calcium/calmodulin-dependent protein kinase type II subunit beta	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Calcium/calmodulin-dependent protein kinase type II subunit delta	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase MARK2	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Nek4	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Calcium/calmodulin-dependent protein kinase type 1	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Interleukin-1 receptor-associated kinase 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...	-
MAP/microtubule affinity-regulating kinase 3	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase 20	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK1	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK3	Ki	=	5011.87	nM	5.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Lymphokine-activated killer T-cell-originated protein kinase	Ki	=	5011.87	nM	5.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine