Compound Detail

CHEMBL1990821

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Cc1cc(C)c(C)c(OCCCc2c(C(=O)O)[nH]c3c(-c4ccccc4C)cccc23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1990821
Phase	Preclinical
Structure Type	MOL
InChI Key	UEWCRBHXCIZHHV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

427.5

MW (Da)

6.78

ALogP

HBA

HBD

62.3

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C28H29NO3
MW	427.54
Aromatic Rings	4
Heavy Atoms	32
NP-Likeness	-0.33

Activity Summary

Ki 25 meas. best 6.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase Srms CHEMBL5703	Ki	6.7	6.7	199.5	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	6.4	6.4	398.1	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	6.3	6.3	501.2	1
Misshapen-like kinase 1 CHEMBL5518	Ki	6.1	6.1	794.3	1
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	6.1	6.1	794.3	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	6.1	6.1	794.3	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	5.9	5.9	1258.9	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase Nek4 CHEMBL5819	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
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	5.6	5.6	2511.9	1
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Ki	5.6	5.6	2511.9	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	5.5	5.5	3162.3	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	5.5	5.5	3162.3	1
Aurora kinase B CHEMBL2185	Ki	5.3	5.3	5011.9	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase pim-3 CHEMBL5407	Ki	5.2	5.2	6309.6	1
SRSF protein kinase 1 CHEMBL4375	Ki	5.2	5.2	6309.6	1
Calcium/calmodulin-dependent protein kinase type II subunit beta CHEMBL4121	Ki	5.2	5.2	6309.6	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	5.2	5.2	6309.6	1
Protein kinase C delta type CHEMBL2996	Ki	5.1	5.1	7943.3	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	5.0	5.0	10000.0	1
Serine/threonine-protein kinase BRSK1 CHEMBL5650	Ki	5.0	5.0	10000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase Srms	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase receptor UFO	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	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Misshapen-like kinase 1	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cell division cycle 7-related protein kinase	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 2	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Blk	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase FRK	Ki	=	1584.89	nM	5.8	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...	-
Serine/threonine-protein kinase Nek4	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 4	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase MARK2	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase 20	Ki	=	2511.89	nM	5.6	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...	-
MAP kinase-interacting serine/threonine-protein kinase 2	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Calcium/calmodulin-dependent protein kinase type II subunit gamma	Ki	=	5011.87	nM	5.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	5011.87	nM	5.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase TAO1	Ki	=	6309.57	nM	5.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-3	Ki	=	6309.57	nM	5.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
SRSF protein kinase 1	Ki	=	6309.57	nM	5.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine