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Compound Detail

CHEMBL1980896

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Nc1ncnc2sc(Br)c(-c3ccc(NC(=O)Cc4cccc(Cl)c4)cc3)c12

Basic Information

ChEMBL ID CHEMBL1980896
Phase Preclinical
Structure Type MOL
InChI Key KWSZYBNXNYRQCC-UHFFFAOYSA-N
46
Targets
46
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

473.8
MW (Da)
5.54
ALogP
5
HBA
2
HBD
80.9
PSA (Ų)
0.41
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 C20H14BrClN4OS
MW 473.78
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.62

Activity Summary

Ki 46 meas. best 8.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
Ki 8.2 8.2 6.3 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
Ki 7.6 7.6 25.1 1
Aurora kinase B
CHEMBL2185
Ki 7.1 7.1 79.4 1
Vascular endothelial growth factor receptor 1
CHEMBL1868
Ki 7.0 7.0 100.0 1
Tyrosine-protein kinase Fyn
CHEMBL1841
Ki 6.6 6.6 251.2 1
Tyrosine-protein kinase Blk
CHEMBL2250
Ki 6.5 6.5 316.2 1
Tyrosine-protein kinase Fes/Fps
CHEMBL5455
Ki 6.5 6.5 316.2 1
Tyrosine-protein kinase receptor UFO
CHEMBL4895
Ki 6.5 6.5 316.2 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
Ki 6.3 6.3 501.2 1
Aurora kinase A
CHEMBL4722
Ki 6.3 6.3 501.2 1
Tyrosine-protein kinase Lyn
CHEMBL3905
Ki 6.2 6.2 631.0 1
Serine/threonine-protein kinase PLK3
CHEMBL4897
Ki 6.2 6.2 631.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
Ki 6.2 6.2 631.0 1
Interleukin-1 receptor-associated kinase 1
CHEMBL3357
Ki 6.1 6.1 794.3 1
NT-3 growth factor receptor
CHEMBL5608
Ki 6.1 6.1 794.3 1
Tyrosine-protein kinase BTK
CHEMBL5251
Ki 6.1 6.1 794.3 1
Mitogen-activated protein kinase kinase kinase kinase 5
CHEMBL4852
Ki 6.0 6.0 1000.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
Ki 6.0 6.0 1000.0 1
LIM domain kinase 1
CHEMBL3836
Ki 6.0 6.0 1000.0 1
Megakaryocyte-associated tyrosine-protein kinase
CHEMBL4175
Ki 6.0 6.0 1000.0 1
Dual specificity protein kinase CLK4
CHEMBL4203
Ki 6.0 6.0 1000.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
Ki 5.9 5.9 1258.9 1
Serine/threonine-protein kinase PLK4
CHEMBL3788
Ki 5.9 5.9 1258.9 1
Tyrosine-protein kinase FRK
CHEMBL4223
Ki 5.9 5.9 1258.9 1
Tyrosine-protein kinase Lck
CHEMBL258
Ki 5.9 5.9 1258.9 1
BDNF/NT-3 growth factors receptor
CHEMBL4898
Ki 5.9 5.9 1258.9 1
Dual specificity tyrosine-phosphorylation-regulated kinase 3
CHEMBL4575
Ki 5.7 5.7 1995.3 1
Serine/threonine-protein kinase Nek2
CHEMBL3835
Ki 5.7 5.7 1995.3 1
Mitogen-activated protein kinase kinase kinase 20
CHEMBL3886
Ki 5.6 5.6 2511.9 1
Dual specificity protein kinase CLK2
CHEMBL4225
Ki 5.6 5.6 2511.9 1
Serine/threonine-protein kinase Nek4
CHEMBL5819
Ki 5.6 5.6 2511.9 1
Calcium/calmodulin-dependent protein kinase type II subunit delta
CHEMBL2801
Ki 5.5 5.5 3162.3 1
Serine/threonine-protein kinase D3
CHEMBL2595
Ki 5.5 5.5 3162.3 1
Homeodomain-interacting protein kinase 4
CHEMBL1075167
Ki 5.5 5.5 3162.3 1
Casein kinase I isoform delta
CHEMBL2828
Ki 5.5 5.5 3162.3 1
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
Ki 5.4 5.4 3981.1 1
Calcium/calmodulin-dependent protein kinase type II subunit beta
CHEMBL4121
Ki 5.4 5.4 3981.1 1
Serine/threonine-protein kinase D2
CHEMBL4900
Ki 5.4 5.4 3981.1 1
Serine/threonine-protein kinase TAO1
CHEMBL5261
Ki 5.4 5.4 3981.1 1
Casein kinase I isoform gamma-1
CHEMBL2426
Ki 5.4 5.4 3981.1 1
Calcium/calmodulin-dependent protein kinase type II subunit gamma
CHEMBL3829
Ki 5.4 5.4 3981.1 1
Casein kinase I isoform gamma-2
CHEMBL2543
Ki 5.3 5.3 5011.9 1
Serine/threonine-protein kinase BRSK1
CHEMBL5650
Ki 5.3 5.3 5011.9 1
SRSF protein kinase 1
CHEMBL4375
Ki 5.2 5.2 6309.6 1
Mitogen-activated protein kinase kinase kinase kinase 2
CHEMBL5330
Ki 5.2 5.2 6309.6 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
Ki 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-type tyrosine-protein kinase FLT3 Ki = 6.31 nM 8.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Macrophage colony-stimulating factor 1 receptor Ki = 25.12 nM 7.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase B Ki = 79.43 nM 7.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 1 Ki = 100.0 nM 7.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Fyn Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase receptor UFO Ki = 316.23 nM 6.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Fes/Fps Ki = 316.23 nM 6.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Blk Ki = 316.23 nM 6.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase A Ki = 501.19 nM 6.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 3 Ki = 501.19 nM 6.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PLK3 Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 2 Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Lyn Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
NT-3 growth factor receptor Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase BTK Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Interleukin-1 receptor-associated kinase 1 Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Megakaryocyte-associated tyrosine-protein kinase Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 5 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK4 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
LIM domain kinase 1 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine