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Compound Detail

CHEMBL1979093

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COc1ccc(-c2ccc(NC(=O)Nc3ccc(F)c(C)c3)cc2)c2c(N)noc12

Basic Information

ChEMBL ID CHEMBL1979093
Phase Preclinical
Structure Type MOL
InChI Key ACNCCUVYXQGPKZ-UHFFFAOYSA-N
49
Targets
49
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

406.4
MW (Da)
5.18
ALogP
5
HBA
3
HBD
102.4
PSA (Ų)
0.43
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19FN4O3
MW 406.42
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.17

Activity Summary

Ki 49 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aurora kinase B
CHEMBL2185
Ki 8.4 8.4 4.0 1
Vascular endothelial growth factor receptor 1
CHEMBL1868
Ki 7.9 7.9 12.6 1
Mitogen-activated protein kinase kinase kinase kinase 5
CHEMBL4852
Ki 7.7 7.7 19.9 1
Serine/threonine-protein kinase NLK
CHEMBL5364
Ki 7.5 7.5 31.6 1
Homeodomain-interacting protein kinase 4
CHEMBL1075167
Ki 7.4 7.4 39.8 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
Ki 7.4 7.4 39.8 1
Tyrosine-protein kinase receptor UFO
CHEMBL4895
Ki 7.3 7.3 50.1 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
Ki 7.2 7.2 63.1 1
Aurora kinase A
CHEMBL4722
Ki 7.0 7.0 100.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
Ki 7.0 7.0 100.0 1
Ribosomal protein S6 kinase beta-1
CHEMBL4501
Ki 6.8 6.8 158.5 1
Tyrosine-protein kinase Lyn
CHEMBL3905
Ki 6.8 6.8 158.5 1
Tyrosine-protein kinase Blk
CHEMBL2250
Ki 6.8 6.8 158.5 1
Tyrosine-protein kinase Lck
CHEMBL258
Ki 6.7 6.7 199.5 1
Tyrosine-protein kinase FRK
CHEMBL4223
Ki 6.6 6.6 251.2 1
Ribosomal protein S6 kinase alpha-5
CHEMBL4237
Ki 6.6 6.6 251.2 1
Rho-associated protein kinase 2
CHEMBL2973
Ki 6.6 6.6 251.2 1
Homeodomain-interacting protein kinase 2
CHEMBL4576
Ki 6.5 6.5 316.2 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
Ki 6.5 6.5 316.2 1
Rho-associated protein kinase 1
CHEMBL3231
Ki 6.5 6.5 316.2 1
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
Ki 6.4 6.4 398.1 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
Ki 6.3 6.3 501.2 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
Ki 6.3 6.3 501.2 1
Mitogen-activated protein kinase kinase kinase kinase 2
CHEMBL5330
Ki 6.3 6.3 501.2 1
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
Ki 6.3 6.3 501.2 1
High affinity nerve growth factor receptor
CHEMBL2815
Ki 6.2 6.2 631.0 1
BDNF/NT-3 growth factors receptor
CHEMBL4898
Ki 6.2 6.2 631.0 1
Tyrosine-protein kinase Fyn
CHEMBL1841
Ki 6.2 6.2 631.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
Ki 6.1 6.1 794.3 1
Tyrosine-protein kinase Fer
CHEMBL3982
Ki 6.1 6.1 794.3 1
Serine/threonine-protein kinase 3
CHEMBL4708
Ki 6.0 6.0 1000.0 1
3-phosphoinositide-dependent protein kinase 1
CHEMBL2534
Ki 5.8 5.8 1584.9 1
Dual specificity protein kinase CLK2
CHEMBL4225
Ki 5.8 5.8 1584.9 1
Misshapen-like kinase 1
CHEMBL5518
Ki 5.7 5.7 1995.3 1
Serine/threonine-protein kinase MARK2
CHEMBL3831
Ki 5.7 5.7 1995.3 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
Ki 5.7 5.7 1995.3 1
Ephrin type-A receptor 2
CHEMBL2068
Ki 5.7 5.7 1995.3 1
STE20-like serine/threonine-protein kinase
CHEMBL4202
Ki 5.6 5.6 2511.9 1
MAP/microtubule affinity-regulating kinase 3
CHEMBL5600
Ki 5.6 5.6 2511.9 1
Calcium/calmodulin-dependent protein kinase type II subunit gamma
CHEMBL3829
Ki 5.5 5.5 3162.3 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
Ki 5.5 5.5 3162.3 1
Dual specificity tyrosine-phosphorylation-regulated kinase 3
CHEMBL4575
Ki 5.4 5.4 3981.1 1
Dual specificity protein kinase CLK4
CHEMBL4203
Ki 5.4 5.4 3981.1 1
SRSF protein kinase 1
CHEMBL4375
Ki 5.3 5.3 5011.9 1
Serine/threonine-protein kinase Nek2
CHEMBL3835
Ki 5.3 5.3 5011.9 1
Glycogen synthase kinase-3 beta
CHEMBL262
Ki 5.2 5.2 6309.6 1
Serine/threonine-protein kinase TAO1
CHEMBL5261
Ki 5.2 5.2 6309.6 1
Serine/threonine-protein kinase D3
CHEMBL2595
Ki 5.2 5.2 6309.6 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
Ki 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aurora kinase B Ki = 3.981 nM 8.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 1 Ki = 12.59 nM 7.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 5 Ki = 19.95 nM 7.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase NLK Ki = 31.62 nM 7.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Receptor-type tyrosine-protein kinase FLT3 Ki = 39.81 nM 7.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Homeodomain-interacting protein kinase 4 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... -
Proto-oncogene tyrosine-protein kinase receptor Ret 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 = 100.0 nM 7.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase A Ki = 100.0 nM 7.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Blk 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 = 158.49 nM 6.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Lyn Ki = 158.49 nM 6.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Lck Ki = 199.53 nM 6.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase FRK Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Rho-associated protein kinase 2 Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ribosomal protein S6 kinase alpha-5 Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Homeodomain-interacting protein kinase 2 Ki = 316.23 nM 6.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Rho-associated protein kinase 1 Ki = 316.23 nM 6.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 3 Ki = 316.23 nM 6.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine