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Compound Detail

CHEMBL2005631

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CNC(=O)c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)csc12

Basic Information

ChEMBL ID CHEMBL2005631
Phase Preclinical
Structure Type MOL
InChI Key ULHGAQSVFPOUDY-UHFFFAOYSA-N
62
Targets
62
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

449.5
MW (Da)
5.00
ALogP
5
HBA
4
HBD
109.1
PSA (Ų)
0.35
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 C23H20FN5O2S
MW 449.51
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.84

Activity Summary

Ki 62 meas. best 9.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 1
CHEMBL1868
Ki 9.5 9.5 0.3 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
Ki 8.8 8.8 1.6 1
Tyrosine-protein kinase ABL1
CHEMBL1862
Ki 8.7 8.7 2.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
Ki 8.5 8.5 3.2 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
Ki 8.5 8.5 3.2 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
Ki 8.5 8.5 3.2 1
Fibroblast growth factor receptor 3
CHEMBL2742
Ki 8.4 8.4 4.0 1
Tyrosine-protein kinase Lyn
CHEMBL3905
Ki 8.4 8.4 4.0 1
Tyrosine-protein kinase Blk
CHEMBL2250
Ki 8.3 8.3 5.0 1
Tyrosine-protein kinase Lck
CHEMBL258
Ki 8.2 8.2 6.3 1
BDNF/NT-3 growth factors receptor
CHEMBL4898
Ki 8.2 8.2 6.3 1
Aurora kinase A
CHEMBL4722
Ki 8.2 8.2 6.3 1
Homeodomain-interacting protein kinase 4
CHEMBL1075167
Ki 7.9 7.9 12.6 1
STE20-like serine/threonine-protein kinase
CHEMBL4202
Ki 7.8 7.8 15.8 1
Ephrin type-A receptor 2
CHEMBL2068
Ki 7.7 7.7 19.9 1
High affinity nerve growth factor receptor
CHEMBL2815
Ki 7.7 7.7 19.9 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
Ki 7.6 7.6 25.1 1
Hepatocyte growth factor receptor
CHEMBL3717
Ki 7.4 7.4 39.8 1
Tyrosine-protein kinase JAK2
CHEMBL2971
Ki 7.4 7.4 39.8 1
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
Ki 7.3 7.3 50.1 1
Serine/threonine-protein kinase 3
CHEMBL4708
Ki 7.2 7.2 63.1 1
Ribosomal protein S6 kinase beta-1
CHEMBL4501
Ki 7.2 7.2 63.1 1
Serine/threonine-protein kinase PLK4
CHEMBL3788
Ki 7.1 7.1 79.4 1
Serine/threonine-protein kinase TAO1
CHEMBL5261
Ki 7.0 7.0 100.0 1
Mitogen-activated protein kinase kinase kinase kinase 2
CHEMBL5330
Ki 7.0 7.0 100.0 1
Ribosomal protein S6 kinase alpha-5
CHEMBL4237
Ki 6.7 6.7 199.5 1
Mitogen-activated protein kinase kinase kinase 20
CHEMBL3886
Ki 6.7 6.7 199.5 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
Ki 6.6 6.6 251.2 1
Misshapen-like kinase 1
CHEMBL5518
Ki 6.5 6.5 316.2 1
Tyrosine-protein kinase JAK3
CHEMBL2148
Ki 6.5 6.5 316.2 1
Homeodomain-interacting protein kinase 2
CHEMBL4576
Ki 6.5 6.5 316.2 1
Insulin receptor
CHEMBL1981
Ki 6.4 6.4 398.1 1
Serine/threonine-protein kinase Nek2
CHEMBL3835
Ki 6.4 6.4 398.1 1
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
Ki 6.4 6.4 398.1 1
Cyclin-dependent kinase 19
CHEMBL6002
Ki 6.3 6.3 501.2 1
Casein kinase I isoform gamma-1
CHEMBL2426
Ki 6.2 6.2 631.0 1
Rho-associated protein kinase 2
CHEMBL2973
Ki 6.1 6.1 794.3 1
MAP/microtubule affinity-regulating kinase 3
CHEMBL5600
Ki 6.1 6.1 794.3 1
3-phosphoinositide-dependent protein kinase 1
CHEMBL2534
Ki 6.1 6.1 794.3 1
Focal adhesion kinase 1
CHEMBL2695
Ki 6.1 6.1 794.3 1
Rho-associated protein kinase 1
CHEMBL3231
Ki 6.1 6.1 794.3 1
Serine/threonine-protein kinase MARK2
CHEMBL3831
Ki 6.0 6.0 1000.0 1
LIM domain kinase 1
CHEMBL3836
Ki 6.0 6.0 1000.0 1
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
Ki 5.9 5.9 1258.9 1
Dual specificity protein kinase CLK4
CHEMBL4203
Ki 5.9 5.9 1258.9 1
Mitogen-activated protein kinase 13
CHEMBL2939
Ki 5.8 5.8 1584.9 1
SRSF protein kinase 1
CHEMBL4375
Ki 5.8 5.8 1584.9 1
Epidermal growth factor receptor
CHEMBL203
Ki 5.8 5.8 1584.9 1
Maternal embryonic leucine zipper kinase
CHEMBL4578
Ki 5.8 5.8 1584.9 1
Serine/threonine-protein kinase Nek4
CHEMBL5819
Ki 5.7 5.7 1995.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 1 Ki = 0.3162 nM 9.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Receptor-type tyrosine-protein kinase FLT3 Ki = 1.585 nM 8.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase ABL1 Ki = 1.995 nM 8.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Macrophage colony-stimulating factor 1 receptor Ki = 3.162 nM 8.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mast/stem cell growth factor receptor Kit Ki = 3.162 nM 8.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Fibroblast growth factor receptor 1 Ki = 3.162 nM 8.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Lyn Ki = 3.981 nM 8.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Fibroblast growth factor receptor 3 Ki = 3.981 nM 8.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Blk Ki = 5.012 nM 8.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Lck Ki = 6.31 nM 8.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
BDNF/NT-3 growth factors receptor Ki = 6.31 nM 8.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase A Ki = 6.31 nM 8.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Homeodomain-interacting protein kinase 4 Ki = 12.59 nM 7.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
STE20-like serine/threonine-protein kinase Ki = 15.85 nM 7.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
High affinity nerve growth factor receptor Ki = 19.95 nM 7.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ephrin type-A receptor 2 Ki = 19.95 nM 7.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Proto-oncogene tyrosine-protein kinase Src Ki = 25.12 nM 7.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Hepatocyte growth factor receptor Ki = 39.81 nM 7.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase JAK2 Ki = 39.81 nM 7.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase ITK/TSK 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