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Compound Detail

CHEMBL1983449

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Cc1ccc(CNc2c(Nc3ccncc3)c(=O)c2=O)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1983449
Phase Preclinical
Structure Type MOL
InChI Key SOVYWBOZOBVFLP-UHFFFAOYSA-N
17
Targets
17
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

307.4
MW (Da)
2.65
ALogP
5
HBA
2
HBD
71.1
PSA (Ų)
0.71
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 C18H17N3O2
MW 307.35
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.10

Activity Summary

Ki 17 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3 beta
CHEMBL262
 Ki 6.8 6.8 158.5 1
Homeodomain-interacting protein kinase 4
CHEMBL1075167
 Ki 6.7 6.7 199.5 1
Serine/threonine-protein kinase MRCK alpha
CHEMBL4516
 Ki 6.7 6.7 199.5 1
Ribosomal protein S6 kinase beta-1
CHEMBL4501
 Ki 6.7 6.7 199.5 1
cGMP-dependent protein kinase 1
CHEMBL4273
 Ki 6.6 6.6 251.2 1
Rho-associated protein kinase 2
CHEMBL2973
 Ki 6.3 6.3 501.2 1
Rho-associated protein kinase 1
CHEMBL3231
 Ki 6.3 6.3 501.2 1
Glycogen synthase kinase-3 alpha
CHEMBL2850
 Ki 6.2 6.2 631.0 1
Serine/threonine-protein kinase Chk2
CHEMBL2527
 Ki 6.0 6.0 1000.0 1
Casein kinase I isoform gamma-3
CHEMBL5084
 Ki 6.0 6.0 1000.0 1
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL4101
 Ki 5.9 5.9 1258.9 1
Megakaryocyte-associated tyrosine-protein kinase
CHEMBL4175
 Ki 5.7 5.7 1995.3 1
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
 Ki 5.5 5.5 3162.3 1
Serine/threonine-protein kinase Nek4
CHEMBL5819
 Ki 5.4 5.4 3981.1 1
Serine/threonine-protein kinase N2
CHEMBL3032
 Ki 5.3 5.3 5011.9 1
Aurora kinase B
CHEMBL2185
 Ki 5.2 5.2 6309.6 1
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 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 = 158.49 nM 6.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ribosomal protein S6 kinase beta-1 Ki = 199.53 nM 6.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase MRCK alpha Ki = 199.53 nM 6.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Homeodomain-interacting protein kinase 4 Ki = 199.53 nM 6.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
cGMP-dependent protein kinase 1 Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Rho-associated protein kinase 2 Ki = 501.19 nM 6.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Rho-associated protein kinase 1 Ki = 501.19 nM 6.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 alpha Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform gamma-3 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase Chk2 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
cAMP-dependent protein kinase catalytic subunit alpha Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Megakaryocyte-associated tyrosine-protein kinase Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ribosomal protein S6 kinase alpha-3 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase Nek4 Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase N2 Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase B Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
RAC-alpha serine/threonine-protein kinase 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