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Compound Detail

CHEMBL1999590

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Cc1cc(-c2ccccc2)n(-c2cc(NN=Cc3ccco3)ncn2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1999590
Phase Preclinical
Structure Type MOL
InChI Key NERQMDXDVAZVNX-UHFFFAOYSA-N
21
Targets
21
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
3.68
ALogP
7
HBA
1
HBD
81.1
PSA (Ų)
0.44
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 C19H16N6O
MW 344.38
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -2.00

Activity Summary

Ki 21 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 Ki 7.7 7.7 19.9 1
Glycogen synthase kinase-3 beta
CHEMBL262
 Ki 7.0 7.0 100.0 1
Mitogen-activated protein kinase kinase kinase kinase 5
CHEMBL4852
 Ki 6.7 6.7 199.5 1
Tyrosine-protein kinase Fyn
CHEMBL1841
 Ki 6.5 6.5 316.2 1
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 Ki 6.4 6.4 398.1 1
Tyrosine-protein kinase Lyn
CHEMBL3905
 Ki 6.4 6.4 398.1 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
 Ki 6.3 6.3 501.2 1
Tyrosine-protein kinase FRK
CHEMBL4223
 Ki 6.3 6.3 501.2 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 Ki 6.3 6.3 501.2 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 Ki 6.3 6.3 501.2 1
Glycogen synthase kinase-3 alpha
CHEMBL2850
 Ki 6.2 6.2 631.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 Ki 6.1 6.1 794.3 1
Tyrosine-protein kinase Lck
CHEMBL258
 Ki 6.0 6.0 1000.0 1
Casein kinase I isoform delta
CHEMBL2828
 Ki 5.8 5.8 1584.9 1
Mitogen-activated protein kinase 9
CHEMBL4179
 Ki 5.7 5.7 1995.3 1
Misshapen-like kinase 1
CHEMBL5518
 Ki 5.7 5.7 1995.3 1
Mitogen-activated protein kinase kinase kinase 20
CHEMBL3886
 Ki 5.6 5.6 2511.9 1
STE20-like serine/threonine-protein kinase
CHEMBL4202
 Ki 5.6 5.6 2511.9 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 Ki 5.4 5.4 3981.1 1
LIM domain kinase 1
CHEMBL3836
 Ki 5.1 5.1 7943.3 1
Serine/threonine-protein kinase TAO1
CHEMBL5261
 Ki 5.1 5.1 7943.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor Ki = 19.95 nM 7.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 beta Ki = 100.0 nM 7.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 5 Ki = 199.53 nM 6.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Fyn Ki = 316.23 nM 6.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Lyn Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Receptor tyrosine-protein kinase erbB-2 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 4 Ki = 501.19 nM 6.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase FRK Ki = 501.19 nM 6.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase ABL1 Ki = 501.19 nM 6.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Proto-oncogene tyrosine-protein kinase Src 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... -
Receptor-type tyrosine-protein kinase FLT3 Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Lck Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform delta Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Misshapen-like kinase 1 Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase 9 Ki = 1995.26 nM 5.7 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... -
STE20-like serine/threonine-protein kinase Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 2 Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
LIM domain 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