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Compound Detail

CHEMBL1969502

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O=C1NN=Cc2c[nH]c3cc(NC(=O)C4CC4c4ccccc4)cc1c23

Basic Information

ChEMBL ID CHEMBL1969502
Phase Preclinical
Structure Type MOL
InChI Key ZKHDDJKHTPLPOQ-UHFFFAOYSA-N
84
Targets
84
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
2.99
ALogP
3
HBA
3
HBD
86.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16N4O2
MW 344.37
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.79

Activity Summary

Ki 84 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cAMP-dependent protein kinase catalytic subunit PRKX
CHEMBL5818
Ki 8.8 8.8 1.6 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
Ki 8.0 8.0 10.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
Ki 7.8 7.8 15.8 1
Tyrosine-protein kinase Blk
CHEMBL2250
Ki 7.8 7.8 15.8 1
LIM domain kinase 1
CHEMBL3836
Ki 7.5 7.5 31.6 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
Ki 7.5 7.5 31.6 1
Protein kinase C gamma type
CHEMBL2938
Ki 7.5 7.5 31.6 1
Ribosomal protein S6 kinase beta-1
CHEMBL4501
Ki 7.5 7.5 31.6 1
Serine/threonine-protein kinase N2
CHEMBL3032
Ki 7.4 7.4 39.8 1
RAC-gamma serine/threonine-protein kinase
CHEMBL4816
Ki 7.4 7.4 39.8 1
5'-AMP-activated protein kinase catalytic subunit alpha-1
CHEMBL4045
Ki 7.4 7.4 39.8 1
Serine/threonine-protein kinase Sgk2
CHEMBL5794
Ki 7.4 7.4 39.8 1
Vascular endothelial growth factor receptor 1
CHEMBL1868
Ki 7.4 7.4 39.8 1
Tyrosine-protein kinase Fyn
CHEMBL1841
Ki 7.4 7.4 39.8 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
Ki 7.3 7.3 50.1 1
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
Ki 7.1 7.1 79.4 1
Serine/threonine-protein kinase BRSK1
CHEMBL5650
Ki 7.1 7.1 79.4 1
Fibroblast growth factor receptor 1
CHEMBL3650
Ki 7.0 7.0 100.0 1
Receptor tyrosine-protein kinase erbB-4
CHEMBL3009
Ki 7.0 7.0 100.0 1
cGMP-dependent protein kinase 1
CHEMBL4273
Ki 7.0 7.0 100.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
Ki 7.0 7.0 100.0 1
Tyrosine-protein kinase ABL1
CHEMBL1862
Ki 7.0 7.0 100.0 1
Serine/threonine-protein kinase 17A
CHEMBL4525
Ki 6.9 6.9 125.9 1
Serine/threonine-protein kinase Chk2
CHEMBL2527
Ki 6.9 6.9 125.9 1
Tyrosine-protein kinase SYK
CHEMBL2599
Ki 6.8 6.8 158.5 1
Serine/threonine-protein kinase PLK4
CHEMBL3788
Ki 6.8 6.8 158.5 1
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
Ki 6.8 6.8 158.5 1
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
Ki 6.8 6.8 158.5 1
Protein kinase C delta type
CHEMBL2996
Ki 6.8 6.8 158.5 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
Ki 6.7 6.7 199.5 1
Tyrosine-protein kinase JAK3
CHEMBL2148
Ki 6.7 6.7 199.5 1
Tyrosine-protein kinase receptor UFO
CHEMBL4895
Ki 6.6 6.6 251.2 1
Mitogen-activated protein kinase 1
CHEMBL4040
Ki 6.6 6.6 251.2 1
Fibroblast growth factor receptor 3
CHEMBL2742
Ki 6.6 6.6 251.2 1
Serine/threonine-protein kinase pim-3
CHEMBL5407
Ki 6.5 6.5 316.2 1
Mitogen-activated protein kinase kinase kinase kinase 2
CHEMBL5330
Ki 6.5 6.5 316.2 1
Tyrosine-protein kinase receptor TYRO3
CHEMBL5314
Ki 6.5 6.5 316.2 1
Tyrosine-protein kinase Fer
CHEMBL3982
Ki 6.5 6.5 316.2 1
Tyrosine-protein kinase BTK
CHEMBL5251
Ki 6.5 6.5 316.2 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
Ki 6.5 6.5 316.2 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
Ki 6.5 6.5 316.2 1
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL4101
Ki 6.4 6.4 398.1 1
Tyrosine-protein kinase FRK
CHEMBL4223
Ki 6.4 6.4 398.1 1
Tyrosine-protein kinase Lck
CHEMBL258
Ki 6.4 6.4 398.1 1
RAC-beta serine/threonine-protein kinase
CHEMBL2431
Ki 6.4 6.4 398.1 1
Epidermal growth factor receptor
CHEMBL203
Ki 6.4 6.4 398.1 1
Rho-associated protein kinase 1
CHEMBL3231
Ki 6.3 6.3 501.2 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
Ki 6.3 6.3 501.2 1
Dual specificity protein kinase CLK4
CHEMBL4203
Ki 6.3 6.3 501.2 1
Aurora kinase A
CHEMBL4722
Ki 6.3 6.3 501.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cAMP-dependent protein kinase catalytic subunit PRKX Ki = 1.585 nM 8.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Proto-oncogene tyrosine-protein kinase receptor Ret Ki = 10.0 nM 8.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Blk Ki = 15.85 nM 7.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase JAK2 Ki = 15.85 nM 7.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ribosomal protein S6 kinase beta-1 Ki = 31.62 nM 7.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
LIM domain kinase 1 Ki = 31.62 nM 7.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Proto-oncogene tyrosine-protein kinase Src Ki = 31.62 nM 7.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Protein kinase C gamma type Ki = 31.62 nM 7.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase N2 Ki = 39.81 nM 7.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase Sgk2 Ki = 39.81 nM 7.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
RAC-gamma serine/threonine-protein kinase Ki = 39.81 nM 7.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
5'-AMP-activated protein kinase catalytic subunit alpha-1 Ki = 39.81 nM 7.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Fyn Ki = 39.81 nM 7.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 1 Ki = 39.81 nM 7.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 3 Ki = 50.12 nM 7.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase BRSK1 Ki = 79.43 nM 7.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Proto-oncogene tyrosine-protein kinase ROS Ki = 79.43 nM 7.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Receptor tyrosine-protein kinase erbB-4 Ki = 100.0 nM 7.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase ABL1 Ki = 100.0 nM 7.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
cGMP-dependent protein kinase 1 Ki = 100.0 nM 7.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine