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Compound Detail

CHEMBL1994938

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Nc1ncc(C=CC(=O)NCCCn2ccnc2)c2scc(-c3ccc(Br)cc3)c12

Basic Information

ChEMBL ID CHEMBL1994938
Phase Preclinical
Structure Type MOL
InChI Key CXBBWVXSZINRCS-UHFFFAOYSA-N
56
Targets
56
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

482.4
MW (Da)
4.72
ALogP
6
HBA
2
HBD
85.8
PSA (Ų)
0.29
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20BrN5OS
MW 482.41
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.20

Activity Summary

Ki 56 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase Fyn
CHEMBL1841
Ki 9.4 9.4 0.4 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
Ki 9.1 9.1 0.8 1
Tyrosine-protein kinase Blk
CHEMBL2250
Ki 9.1 9.1 0.8 1
Tyrosine-protein kinase FRK
CHEMBL4223
Ki 8.5 8.5 3.2 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
Ki 8.5 8.5 3.2 1
Ephrin type-A receptor 2
CHEMBL2068
Ki 8.5 8.5 3.2 1
Vascular endothelial growth factor receptor 1
CHEMBL1868
Ki 8.3 8.3 5.0 1
Tyrosine-protein kinase BTK
CHEMBL5251
Ki 8.0 8.0 10.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
Ki 7.9 7.9 12.6 1
Protein-tyrosine kinase 6
CHEMBL4601
Ki 7.8 7.8 15.8 1
Tyrosine-protein kinase Lck
CHEMBL258
Ki 7.8 7.8 15.8 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
Ki 7.6 7.6 25.1 1
Tyrosine-protein kinase Lyn
CHEMBL3905
Ki 7.5 7.5 31.6 1
Mitogen-activated protein kinase kinase kinase 20
CHEMBL3886
Ki 7.5 7.5 31.6 1
Tyrosine-protein kinase receptor TYRO3
CHEMBL5314
Ki 7.5 7.5 31.6 1
Aurora kinase B
CHEMBL2185
Ki 7.4 7.4 39.8 1
Mitogen-activated protein kinase kinase kinase kinase 5
CHEMBL4852
Ki 7.3 7.3 50.1 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
Ki 7.3 7.3 50.1 1
Ribosomal protein S6 kinase beta-1
CHEMBL4501
Ki 7.2 7.2 63.1 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
Ki 7.2 7.2 63.1 1
LIM domain kinase 1
CHEMBL3836
Ki 7.2 7.2 63.1 1
Fibroblast growth factor receptor 1
CHEMBL3650
Ki 7.2 7.2 63.1 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
Ki 7.1 7.1 79.4 1
Fibroblast growth factor receptor 3
CHEMBL2742
Ki 7.0 7.0 100.0 1
Serine/threonine-protein kinase PLK4
CHEMBL3788
Ki 6.9 6.9 125.9 1
Misshapen-like kinase 1
CHEMBL5518
Ki 6.8 6.8 158.5 1
Tyrosine-protein kinase Srms
CHEMBL5703
Ki 6.8 6.8 158.5 1
High affinity nerve growth factor receptor
CHEMBL2815
Ki 6.8 6.8 158.5 1
Epidermal growth factor receptor
CHEMBL203
Ki 6.7 6.7 199.5 1
NT-3 growth factor receptor
CHEMBL5608
Ki 6.6 6.6 251.2 1
Tyrosine-protein kinase SYK
CHEMBL2599
Ki 6.4 6.4 398.1 1
BDNF/NT-3 growth factors receptor
CHEMBL4898
Ki 6.4 6.4 398.1 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
Ki 6.4 6.4 398.1 1
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
Ki 6.3 6.3 501.2 1
STE20-like serine/threonine-protein kinase
CHEMBL4202
Ki 6.3 6.3 501.2 1
Serine/threonine-protein kinase BRSK1
CHEMBL5650
Ki 6.2 6.2 631.0 1
Serine/threonine-protein kinase D2
CHEMBL4900
Ki 6.2 6.2 631.0 1
Tyrosine-protein kinase receptor UFO
CHEMBL4895
Ki 6.2 6.2 631.0 1
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
Ki 6.0 6.0 1000.0 1
Tyrosine-protein kinase Fer
CHEMBL3982
Ki 6.0 6.0 1000.0 1
Serine/threonine-protein kinase D3
CHEMBL2595
Ki 6.0 6.0 1000.0 1
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
Ki 5.9 5.9 1258.9 1
Serine/threonine-protein kinase MARK2
CHEMBL3831
Ki 5.9 5.9 1258.9 1
Mitogen-activated protein kinase kinase kinase kinase 2
CHEMBL5330
Ki 5.8 5.8 1584.9 1
Receptor tyrosine-protein kinase erbB-4
CHEMBL3009
Ki 5.8 5.8 1584.9 1
Casein kinase I isoform delta
CHEMBL2828
Ki 5.8 5.8 1584.9 1
Dual specificity protein kinase CLK4
CHEMBL4203
Ki 5.6 5.6 2511.9 1
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
Ki 5.5 5.5 3162.3 1
MAP/microtubule affinity-regulating kinase 3
CHEMBL5600
Ki 5.5 5.5 3162.3 1
Serine/threonine-protein kinase MRCK alpha
CHEMBL4516
Ki 5.4 5.4 3981.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase Fyn Ki = 0.3981 nM 9.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Blk Ki = 0.7943 nM 9.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Proto-oncogene tyrosine-protein kinase Src Ki = 0.7943 nM 9.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Proto-oncogene tyrosine-protein kinase receptor Ret Ki = 3.162 nM 8.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase FRK Ki = 3.162 nM 8.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ephrin type-A receptor 2 Ki = 3.162 nM 8.5 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... -
Tyrosine-protein kinase BTK Ki = 10.0 nM 8.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 2 Ki = 12.59 nM 7.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Protein-tyrosine kinase 6 Ki = 15.85 nM 7.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Lck Ki = 15.85 nM 7.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 4 Ki = 25.12 nM 7.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase 20 Ki = 31.62 nM 7.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Lyn Ki = 31.62 nM 7.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase receptor TYRO3 Ki = 31.62 nM 7.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase B Ki = 39.81 nM 7.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 5 Ki = 50.12 nM 7.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Macrophage colony-stimulating factor 1 receptor Ki = 50.12 nM 7.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
LIM domain kinase 1 Ki = 63.1 nM 7.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Receptor-type tyrosine-protein kinase FLT3 Ki = 63.1 nM 7.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine