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Compound Detail

CHEMBL1971029

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CNS(=O)(=O)c1ccccc1Nc1nc(Nc2cc(N3CCN(C(C)=O)CC3)ccc2OC)ncc1Br

Basic Information

ChEMBL ID CHEMBL1971029
Phase Preclinical
Structure Type MOL
InChI Key YADXIKLQVVBNLC-UHFFFAOYSA-N
90
Targets
90
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

590.5
MW (Da)
3.31
ALogP
9
HBA
3
HBD
128.8
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28BrN7O4S
MW 590.50
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.62

Activity Summary

Ki 90 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ALK tyrosine kinase receptor
CHEMBL4247
Ki 8.8 8.8 1.6 1
Protein-tyrosine kinase 2-beta
CHEMBL5469
Ki 8.8 8.8 1.6 1
Testis-specific serine/threonine-protein kinase 1
CHEMBL6003
Ki 8.6 8.6 2.5 1
Focal adhesion kinase 1
CHEMBL2695
Ki 8.6 8.6 2.5 1
Tyrosine-protein kinase JAK2
CHEMBL2971
Ki 8.3 8.3 5.0 1
STE20-like serine/threonine-protein kinase
CHEMBL4202
Ki 8.2 8.2 6.3 1
Insulin-like growth factor 1 receptor
CHEMBL1957
Ki 8.2 8.2 6.3 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
Ki 8.1 8.1 7.9 1
Serine/threonine-protein kinase D3
CHEMBL2595
Ki 8.1 8.1 7.9 1
Mitogen-activated protein kinase kinase kinase kinase 2
CHEMBL5330
Ki 8.0 8.0 10.0 1
Serine/threonine-protein kinase 3
CHEMBL4708
Ki 8.0 8.0 10.0 1
Testis-specific serine/threonine-protein kinase 2
CHEMBL6014
Ki 8.0 8.0 10.0 1
Serine/threonine-protein kinase PLK4
CHEMBL3788
Ki 7.9 7.9 12.6 1
Tyrosine-protein kinase JAK3
CHEMBL2148
Ki 7.9 7.9 12.6 1
Serine/threonine-protein kinase MARK2
CHEMBL3831
Ki 7.8 7.8 15.8 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
Ki 7.8 7.8 15.8 1
Serine/threonine-protein kinase PAK 4
CHEMBL4482
Ki 7.7 7.7 19.9 1
Dual specificity protein kinase CLK2
CHEMBL4225
Ki 7.7 7.7 19.9 1
Aurora kinase A
CHEMBL4722
Ki 7.7 7.7 19.9 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
Ki 7.7 7.7 19.9 1
Dual specificity protein kinase CLK4
CHEMBL4203
Ki 7.6 7.6 25.1 1
Tyrosine-protein kinase Fyn
CHEMBL1841
Ki 7.6 7.6 25.1 1
Interleukin-1 receptor-associated kinase 1
CHEMBL3357
Ki 7.5 7.5 31.6 1
MAP/microtubule affinity-regulating kinase 3
CHEMBL5600
Ki 7.5 7.5 31.6 1
Cyclin-dependent kinase 1
CHEMBL308
Ki 7.4 7.4 39.8 1
Fibroblast growth factor receptor 1
CHEMBL3650
Ki 7.2 7.2 63.1 1
Cyclin-dependent kinase 5
CHEMBL4036
Ki 7.2 7.2 63.1 1
Tyrosine-protein kinase receptor UFO
CHEMBL4895
Ki 7.2 7.2 63.1 1
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
Ki 7.2 7.2 63.1 1
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
Ki 7.2 7.2 63.1 1
Aurora kinase B
CHEMBL2185
Ki 7.2 7.2 63.1 1
Serine/threonine-protein kinase TAO1
CHEMBL5261
Ki 7.1 7.1 79.4 1
Tyrosine-protein kinase Blk
CHEMBL2250
Ki 7.1 7.1 79.4 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
Ki 7.1 7.1 79.4 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
Ki 7.1 7.1 79.4 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
Ki 7.1 7.1 79.4 1
Fibroblast growth factor receptor 3
CHEMBL2742
Ki 7.1 7.1 79.4 1
5'-AMP-activated protein kinase catalytic subunit alpha-1
CHEMBL4045
Ki 7.0 7.0 100.0 1
Epidermal growth factor receptor
CHEMBL203
Ki 7.0 7.0 100.0 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
Ki 7.0 7.0 100.0 1
Tyrosine-protein kinase Lck
CHEMBL258
Ki 7.0 7.0 100.0 1
Mitogen-activated protein kinase kinase kinase kinase 5
CHEMBL4852
Ki 7.0 7.0 100.0 1
Cyclin-dependent kinase 2
CHEMBL301
Ki 7.0 7.0 100.0 1
Vascular endothelial growth factor receptor 1
CHEMBL1868
Ki 7.0 7.0 100.0 1
Tyrosine-protein kinase Lyn
CHEMBL3905
Ki 7.0 7.0 100.0 1
Mitogen-activated protein kinase 1
CHEMBL4040
Ki 6.9 6.9 125.9 1
3-phosphoinositide-dependent protein kinase 1
CHEMBL2534
Ki 6.8 6.8 158.5 1
Serine/threonine-protein kinase D2
CHEMBL4900
Ki 6.8 6.8 158.5 1
Serine/threonine-protein kinase N2
CHEMBL3032
Ki 6.8 6.8 158.5 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
Ki 6.8 6.8 158.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ALK tyrosine kinase receptor Ki = 1.585 nM 8.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Protein-tyrosine kinase 2-beta Ki = 1.585 nM 8.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Testis-specific serine/threonine-protein kinase 1 Ki = 2.512 nM 8.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Focal adhesion kinase 1 Ki = 2.512 nM 8.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase JAK2 Ki = 5.012 nM 8.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Insulin-like growth factor 1 receptor Ki = 6.31 nM 8.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
STE20-like serine/threonine-protein kinase Ki = 6.31 nM 8.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Receptor-type tyrosine-protein kinase FLT3 Ki = 7.943 nM 8.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase D3 Ki = 7.943 nM 8.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 2 Ki = 10.0 nM 8.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Testis-specific serine/threonine-protein kinase 2 Ki = 10.0 nM 8.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase 3 Ki = 10.0 nM 8.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PLK4 Ki = 12.59 nM 7.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase JAK3 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 4 Ki = 15.85 nM 7.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase MARK2 Ki = 15.85 nM 7.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase A Ki = 19.95 nM 7.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PAK 4 Ki = 19.95 nM 7.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Proto-oncogene tyrosine-protein kinase receptor Ret Ki = 19.95 nM 7.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK2 Ki = 19.95 nM 7.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine