Compound Detail

CHEMBL1987793

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Cc1ccccc1-c1c(C(=O)O)n(CCCOc2cccc3ccccc23)c2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1987793
Phase	Preclinical
Structure Type	MOL
InChI Key	STISJUSFFZAZMP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

435.5

MW (Da)

6.94

ALogP

HBA

HBD

51.5

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C29H25NO3
MW	435.52
Aromatic Rings	5
Heavy Atoms	33
NP-Likeness	-0.60

Activity Summary

Ki 38 meas. best 6.6

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	6.6	6.6	251.2	1
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	6.3	6.3	501.2	1
MAP kinase-activated protein kinase 5 CHEMBL3094	Ki	6.2	6.2	631.0	1
Tyrosine-protein kinase Srms CHEMBL5703	Ki	6.2	6.2	631.0	1
Misshapen-like kinase 1 CHEMBL5518	Ki	6.1	6.1	794.3	1
Protein-tyrosine kinase 2-beta CHEMBL5469	Ki	6.0	6.0	1000.0	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	6.0	6.0	1000.0	1
Death-associated protein kinase 3 CHEMBL2468	Ki	5.9	5.9	1258.9	1
Eukaryotic elongation factor 2 kinase CHEMBL5026	Ki	5.9	5.9	1258.9	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	5.8	5.8	1584.9	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase pim-2 CHEMBL4523	Ki	5.8	5.8	1584.9	1
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase Nek4 CHEMBL5819	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	5.7	5.7	1995.3	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase PAK 4 CHEMBL4482	Ki	5.7	5.7	1995.3	1
Calcium/calmodulin-dependent protein kinase type II subunit beta CHEMBL4121	Ki	5.6	5.6	2511.9	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	5.6	5.6	2511.9	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	5.6	5.6	2511.9	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	5.6	5.6	2511.9	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	5.6	5.6	2511.9	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	5.6	5.6	2511.9	1
SRSF protein kinase 1 CHEMBL4375	Ki	5.6	5.6	2511.9	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase pim-3 CHEMBL5407	Ki	5.4	5.4	3981.1	1
RAC-beta serine/threonine-protein kinase CHEMBL2431	Ki	5.4	5.4	3981.1	1
Casein kinase I isoform alpha CHEMBL2793	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase BRSK1 CHEMBL5650	Ki	5.3	5.3	5011.9	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.2	5.2	6309.6	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	5.2	5.2	6309.6	1
MAP kinase-activated protein kinase 2 CHEMBL2208	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	5.1	5.1	7943.3	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	5.0	5.0	10000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	123.03	uL.min-1.(10^6cells)-1	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase receptor UFO	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cell division cycle 7-related protein kinase	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Srms	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP kinase-activated protein kinase 5	Ki	=	630.96	nM	6.2	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...	-
Protein-tyrosine kinase 2-beta	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 2	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Eukaryotic elongation factor 2 kinase	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Death-associated protein kinase 3	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-2	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...	-
Serine/threonine-protein kinase Nek4	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase 20	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PAK 4	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP kinase-interacting serine/threonine-protein kinase 2	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...	-
MAP/microtubule affinity-regulating kinase 3	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Calcium/calmodulin-dependent protein kinase type II subunit delta	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL3301361	ADMET	1
-	10.6019/CHEMBL3301361	No relevant target	1

Data from ChEMBL 36 via Core Engine