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Compound Detail

CHEMBL2003768

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COc1ccc(CNc2c(Nc3ccncc3)c(=O)c2=O)c(OC)c1

Basic Information

ChEMBL ID CHEMBL2003768
Phase Preclinical
Structure Type MOL
InChI Key QUZYEJUYJAWLOF-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

339.4
MW (Da)
2.05
ALogP
7
HBA
2
HBD
89.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17N3O4
MW 339.35
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.79

Activity Summary

Ki 11 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3 beta
CHEMBL262
Ki 6.3 6.3 501.2 1
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
Ki 6.1 6.1 794.3 1
Serine/threonine-protein kinase MRCK alpha
CHEMBL4516
Ki 6.1 6.1 794.3 1
Interleukin-1 receptor-associated kinase 1
CHEMBL3357
Ki 6.0 6.0 1000.0 1
Ribosomal protein S6 kinase beta-1
CHEMBL4501
Ki 5.7 5.7 1995.3 1
Glycogen synthase kinase-3 alpha
CHEMBL2850
Ki 5.5 5.5 3162.3 1
Aurora kinase B
CHEMBL2185
Ki 5.4 5.4 3981.1 1
Casein kinase I isoform gamma-3
CHEMBL5084
Ki 5.4 5.4 3981.1 1
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
Ki 5.2 5.2 6309.6 1
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL4101
Ki 5.2 5.2 6309.6 1
Rho-associated protein kinase 1
CHEMBL3231
Ki 5.1 5.1 7943.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 beta Ki = 501.19 nM 6.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase MRCK alpha Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Receptor tyrosine-protein kinase erbB-2 Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Interleukin-1 receptor-associated kinase 1 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ribosomal protein S6 kinase beta-1 Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 alpha Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform gamma-3 Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase B Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ribosomal protein S6 kinase alpha-3 Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
cAMP-dependent protein kinase catalytic subunit alpha Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Rho-associated protein kinase 1 Ki = 7943.28 nM 5.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine