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Compound Detail

CHEMBL1997129

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O=C1NCCc2[nH]c(-c3ccnc(C=Cc4ccccc4)c3)cc21

Basic Information

ChEMBL ID CHEMBL1997129
Phase Preclinical
Structure Type MOL
InChI Key RJZDECGDCKOHBV-UHFFFAOYSA-N
86
Targets
86
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

315.4
MW (Da)
3.53
ALogP
2
HBA
2
HBD
57.8
PSA (Ų)
0.78
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 C20H17N3O
MW 315.38
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.20

Activity Summary

Ki 86 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase D3
CHEMBL2595
Ki 8.4 8.4 4.0 1
Casein kinase I isoform gamma-2
CHEMBL2543
Ki 8.4 8.4 4.0 1
Serine/threonine-protein kinase Nek4
CHEMBL5819
Ki 8.3 8.3 5.0 1
Mitogen-activated protein kinase kinase kinase kinase 2
CHEMBL5330
Ki 8.3 8.3 5.0 1
Dual specificity protein kinase CLK4
CHEMBL4203
Ki 8.2 8.2 6.3 1
Dual specificity tyrosine-phosphorylation-regulated kinase 3
CHEMBL4575
Ki 8.1 8.1 7.9 1
Serine/threonine-protein kinase D2
CHEMBL4900
Ki 8.1 8.1 7.9 1
Hepatocyte growth factor receptor
CHEMBL3717
Ki 7.9 7.9 12.6 1
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
Ki 7.8 7.8 15.8 1
Serine/threonine-protein kinase Chk2
CHEMBL2527
Ki 7.8 7.8 15.8 1
Aurora kinase B
CHEMBL2185
Ki 7.8 7.8 15.8 1
Death-associated protein kinase 3
CHEMBL2468
Ki 7.7 7.7 19.9 1
Dual specificity protein kinase CLK2
CHEMBL4225
Ki 7.6 7.6 25.1 1
5'-AMP-activated protein kinase catalytic subunit alpha-1
CHEMBL4045
Ki 7.5 7.5 31.6 1
Casein kinase I isoform delta
CHEMBL2828
Ki 7.5 7.5 31.6 1
Serine/threonine-protein kinase PLK4
CHEMBL3788
Ki 7.5 7.5 31.6 1
Serine/threonine-protein kinase N2
CHEMBL3032
Ki 7.4 7.4 39.8 1
Serine/threonine-protein kinase BRSK1
CHEMBL5650
Ki 7.4 7.4 39.8 1
MAP/microtubule affinity-regulating kinase 3
CHEMBL5600
Ki 7.3 7.3 50.1 1
Tyrosine-protein kinase receptor UFO
CHEMBL4895
Ki 7.3 7.3 50.1 1
Casein kinase I isoform alpha
CHEMBL2793
Ki 7.3 7.3 50.1 1
Mitogen-activated protein kinase 8
CHEMBL2276
Ki 7.2 7.2 63.1 1
Misshapen-like kinase 1
CHEMBL5518
Ki 7.2 7.2 63.1 1
MAP kinase-activated protein kinase 5
CHEMBL3094
Ki 7.2 7.2 63.1 1
Serine/threonine-protein kinase MARK2
CHEMBL3831
Ki 7.1 7.1 79.4 1
Mitogen-activated protein kinase 9
CHEMBL4179
Ki 7.1 7.1 79.4 1
3-phosphoinositide-dependent protein kinase 1
CHEMBL2534
Ki 7.1 7.1 79.4 1
Cell division cycle 7-related protein kinase
CHEMBL5443
Ki 7.0 7.0 100.0 1
Mitogen-activated protein kinase kinase kinase kinase 5
CHEMBL4852
Ki 6.9 6.9 125.9 1
Inhibitor of nuclear factor kappa-B kinase subunit alpha
CHEMBL3476
Ki 6.9 6.9 125.9 1
Mitogen-activated protein kinase 13
CHEMBL2939
Ki 6.9 6.9 125.9 1
Inhibitor of nuclear factor kappa-B kinase subunit beta
CHEMBL1991
Ki 6.8 6.8 158.5 1
Phosphorylase b kinase gamma catalytic chain, liver/testis isoform
CHEMBL2349
Ki 6.8 6.8 158.5 1
Mitogen-activated protein kinase kinase kinase 20
CHEMBL3886
Ki 6.8 6.8 158.5 1
Vascular endothelial growth factor receptor 1
CHEMBL1868
Ki 6.7 6.7 199.5 1
Mitogen-activated protein kinase 12
CHEMBL4674
Ki 6.6 6.6 251.2 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
Ki 6.6 6.6 251.2 1
Homeodomain-interacting protein kinase 4
CHEMBL1075167
Ki 6.6 6.6 251.2 1
Rho-associated protein kinase 1
CHEMBL3231
Ki 6.6 6.6 251.2 1
Cyclin-dependent kinase 1
CHEMBL308
Ki 6.6 6.6 251.2 1
Tyrosine-protein kinase Lck
CHEMBL258
Ki 6.6 6.6 251.2 1
Homeodomain-interacting protein kinase 2
CHEMBL4576
Ki 6.6 6.6 251.2 1
Testis-specific serine/threonine-protein kinase 1
CHEMBL6003
Ki 6.6 6.6 251.2 1
Aurora kinase A
CHEMBL4722
Ki 6.5 6.5 316.2 1
Vascular endothelial growth factor receptor 2
CHEMBL279
Ki 6.5 6.5 316.2 1
SRSF protein kinase 1
CHEMBL4375
Ki 6.5 6.5 316.2 1
Rho-associated protein kinase 2
CHEMBL2973
Ki 6.4 6.4 398.1 1
Epidermal growth factor receptor
CHEMBL203
Ki 6.4 6.4 398.1 1
Casein kinase II subunit alpha
CHEMBL3629
Ki 6.4 6.4 398.1 1
Maternal embryonic leucine zipper kinase
CHEMBL4578
Ki 6.4 6.4 398.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase D3 Ki = 3.981 nM 8.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform gamma-2 Ki = 3.981 nM 8.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 2 Ki = 5.012 nM 8.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase Nek4 Ki = 5.012 nM 8.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK4 Ki = 6.31 nM 8.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase D2 Ki = 7.943 nM 8.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity tyrosine-phosphorylation-regulated kinase 3 Ki = 7.943 nM 8.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Hepatocyte growth factor receptor Ki = 12.59 nM 7.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
MAP kinase-interacting serine/threonine-protein kinase 2 Ki = 15.85 nM 7.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase Chk2 Ki = 15.85 nM 7.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase B Ki = 15.85 nM 7.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Death-associated protein kinase 3 Ki = 19.95 nM 7.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK2 Ki = 25.12 nM 7.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PLK4 Ki = 31.62 nM 7.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
5'-AMP-activated protein kinase catalytic subunit alpha-1 Ki = 31.62 nM 7.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform delta 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 BRSK1 Ki = 39.81 nM 7.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase receptor UFO Ki = 50.12 nM 7.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform alpha Ki = 50.12 nM 7.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine