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Compound Detail

CHEMBL1977041

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COC(=O)c1c(-c2ccc(NC(=O)Nc3ccccc3)cc2)c2c(N)ncnn2c1C

Basic Information

ChEMBL ID CHEMBL1977041
Phase Preclinical
Structure Type MOL
InChI Key NRZYTPAJGVTKIM-UHFFFAOYSA-N
49
Targets
49
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

416.4
MW (Da)
3.72
ALogP
7
HBA
3
HBD
123.6
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20N6O3
MW 416.44
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.93

Activity Summary

Ki 49 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 1
CHEMBL1868
Ki 8.3 8.3 5.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
Ki 8.3 8.3 5.0 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
Ki 8.1 8.1 7.9 1
Aurora kinase A
CHEMBL4722
Ki 7.9 7.9 12.6 1
Tyrosine-protein kinase Fyn
CHEMBL1841
Ki 7.8 7.8 15.8 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
Ki 7.4 7.4 39.8 1
Rho-associated protein kinase 2
CHEMBL2973
Ki 7.4 7.4 39.8 1
Tyrosine-protein kinase Blk
CHEMBL2250
Ki 7.4 7.4 39.8 1
Fibroblast growth factor receptor 1
CHEMBL3650
Ki 7.3 7.3 50.1 1
Tyrosine-protein kinase Lyn
CHEMBL3905
Ki 7.2 7.2 63.1 1
Vascular endothelial growth factor receptor 2
CHEMBL279
Ki 7.1 7.1 79.4 1
High affinity nerve growth factor receptor
CHEMBL2815
Ki 7.0 7.0 100.0 1
Casein kinase I isoform delta
CHEMBL2828
Ki 6.9 6.9 125.9 1
Serine/threonine-protein kinase PLK4
CHEMBL3788
Ki 6.9 6.9 125.9 1
Tyrosine-protein kinase ABL1
CHEMBL1862
Ki 6.9 6.9 125.9 1
Ephrin type-A receptor 2
CHEMBL2068
Ki 6.9 6.9 125.9 1
Serine/threonine-protein kinase Nek2
CHEMBL3835
Ki 6.6 6.6 251.2 1
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
Ki 6.6 6.6 251.2 1
Fibroblast growth factor receptor 3
CHEMBL2742
Ki 6.6 6.6 251.2 1
Hepatocyte growth factor receptor
CHEMBL3717
Ki 6.6 6.6 251.2 1
Insulin receptor
CHEMBL1981
Ki 6.6 6.6 251.2 1
Rho-associated protein kinase 1
CHEMBL3231
Ki 6.6 6.6 251.2 1
LIM domain kinase 1
CHEMBL3836
Ki 6.5 6.5 316.2 1
Tyrosine-protein kinase Lck
CHEMBL258
Ki 6.5 6.5 316.2 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
Ki 6.3 6.3 501.2 1
Serine/threonine-protein kinase Sgk2
CHEMBL5794
Ki 6.2 6.2 631.0 1
Ribosomal protein S6 kinase beta-1
CHEMBL4501
Ki 6.2 6.2 631.0 1
Receptor tyrosine-protein kinase erbB-4
CHEMBL3009
Ki 6.2 6.2 631.0 1
Death-associated protein kinase 3
CHEMBL2468
Ki 6.2 6.2 631.0 1
Mitogen-activated protein kinase 8
CHEMBL2276
Ki 6.1 6.1 794.3 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
Ki 6.1 6.1 794.3 1
Serine/threonine-protein kinase MARK2
CHEMBL3831
Ki 6.1 6.1 794.3 1
BDNF/NT-3 growth factors receptor
CHEMBL4898
Ki 6.1 6.1 794.3 1
Calcium/calmodulin-dependent protein kinase type 1
CHEMBL2493
Ki 6.1 6.1 794.3 1
Serine/threonine-protein kinase 3
CHEMBL4708
Ki 6.1 6.1 794.3 1
Glycogen synthase kinase-3 alpha
CHEMBL2850
Ki 6.0 6.0 1000.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
Ki 6.0 6.0 1000.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
Ki 6.0 6.0 1000.0 1
MAP/microtubule affinity-regulating kinase 3
CHEMBL5600
Ki 5.9 5.9 1258.9 1
Insulin-like growth factor 1 receptor
CHEMBL1957
Ki 5.9 5.9 1258.9 1
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
Ki 5.8 5.8 1584.9 1
Serine/threonine-protein kinase PLK3
CHEMBL4897
Ki 5.8 5.8 1584.9 1
Mitogen-activated protein kinase 9
CHEMBL4179
Ki 5.6 5.6 2511.9 1
Serine/threonine-protein kinase PAK 4
CHEMBL4482
Ki 5.5 5.5 3162.3 1
Serine/threonine-protein kinase Chk2
CHEMBL2527
Ki 5.4 5.4 3981.1 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
Ki 5.4 5.4 3981.1 1
Serine/threonine-protein kinase PAK 1
CHEMBL4600
Ki 5.3 5.3 5011.9 1
Cyclin-dependent kinase 2
CHEMBL301
Ki 5.2 5.2 6309.6 1
Serine/threonine-protein kinase D2
CHEMBL4900
Ki 5.1 5.1 7943.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-type tyrosine-protein kinase FLT3 Ki = 5.012 nM 8.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 1 Ki = 5.012 nM 8.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 3 Ki = 7.943 nM 8.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase A Ki = 12.59 nM 7.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Fyn Ki = 15.85 nM 7.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Macrophage colony-stimulating factor 1 receptor Ki = 39.81 nM 7.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Blk Ki = 39.81 nM 7.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Rho-associated protein kinase 2 Ki = 39.81 nM 7.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Fibroblast growth factor receptor 1 Ki = 50.12 nM 7.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Lyn Ki = 63.1 nM 7.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 2 Ki = 79.43 nM 7.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
High affinity nerve growth factor receptor Ki = 100.0 nM 7.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ephrin type-A receptor 2 Ki = 125.89 nM 6.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform delta Ki = 125.89 nM 6.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PLK4 Ki = 125.89 nM 6.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase ABL1 Ki = 125.89 nM 6.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Rho-associated protein kinase 1 Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase Nek2 Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Fibroblast growth factor receptor 3 Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Interleukin-1 receptor-associated kinase 4 Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine