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Compound Detail

CHEMBL1975923

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CC(CCC(=O)O)(c1ccc(O)c(N)c1)c1ccc(O)c(N)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1975923
Phase Preclinical
Structure Type MOL
InChI Key BUDOGSSTKVVWDR-UHFFFAOYSA-N
21
Targets
21
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

316.4
MW (Da)
2.43
ALogP
5
HBA
5
HBD
129.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20N2O4
MW 316.36
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.24

Activity Summary

Ki 21 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 Ki 7.1 7.1 79.4 1
LIM domain kinase 1
CHEMBL3836
 Ki 6.7 6.7 199.5 1
Calcium/calmodulin-dependent protein kinase type 1D
CHEMBL5073
 Ki 6.2 6.2 631.0 1
Mitogen-activated protein kinase 14
CHEMBL260
 Ki 6.2 6.2 631.0 1
cAMP-dependent protein kinase catalytic subunit PRKX
CHEMBL5818
 Ki 6.1 6.1 794.3 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 Ki 6.1 6.1 794.3 1
Tyrosine-protein kinase receptor TYRO3
CHEMBL5314
 Ki 6.1 6.1 794.3 1
Fibroblast growth factor receptor 1
CHEMBL3650
 Ki 6.0 6.0 1000.0 1
Dual specificity mitogen-activated protein kinase kinase 2
CHEMBL2964
 Ki 5.9 5.9 1258.9 1
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
 Ki 5.8 5.8 1584.9 1
ALK tyrosine kinase receptor
CHEMBL4247
 Ki 5.8 5.8 1584.9 1
G protein-coupled receptor kinase 5
CHEMBL5678
 Ki 5.8 5.8 1584.9 1
Tyrosine-protein kinase Fyn
CHEMBL1841
 Ki 5.7 5.7 1995.3 1
Mitogen-activated protein kinase 8
CHEMBL2276
 Ki 5.7 5.7 1995.3 1
Aurora kinase B
CHEMBL2185
 Ki 5.7 5.7 1995.3 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 Ki 5.7 5.7 1995.3 1
Serine/threonine-protein kinase TAO1
CHEMBL5261
 Ki 5.7 5.7 1995.3 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 Ki 5.7 5.7 1995.3 1
Cyclin-dependent kinase 8
CHEMBL5719
 Ki 5.7 5.7 1995.3 1
Vascular endothelial growth factor receptor 1
CHEMBL1868
 Ki 5.7 5.7 1995.3 1
Tyrosine-protein kinase BTK
CHEMBL5251
 Ki 5.5 5.5 3162.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk1 Ki = 79.43 nM 7.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
LIM domain kinase 1 Ki = 199.53 nM 6.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase 14 Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Calcium/calmodulin-dependent protein kinase type 1D Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase receptor TYRO3 Ki = 794.33 nM 6.1 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... -
Platelet-derived growth factor receptor beta Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Fibroblast growth factor receptor 1 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity mitogen-activated protein kinase kinase 2 Ki = 1258.93 nM 5.9 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... -
G protein-coupled receptor kinase 5 Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
ALK tyrosine kinase receptor Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase TAO1 Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase B Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase 8 Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase pim-1 Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase JAK3 Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 8 Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 1 Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Fyn Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine