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Compound Detail

CHEMBL2004716

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CCN(CC)CCNC(=O)C=Cc1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12

Basic Information

ChEMBL ID CHEMBL2004716
Phase Preclinical
Structure Type MOL
InChI Key XJSFDMGICAWQFS-UHFFFAOYSA-N
82
Targets
82
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

542.7
MW (Da)
5.97
ALogP
6
HBA
4
HBD
112.4
PSA (Ų)
0.18
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H34N6O2S
MW 542.71
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.37

Activity Summary

Ki 82 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 1
CHEMBL1868
Ki 9.4 9.4 0.4 1
Tyrosine-protein kinase ABL1
CHEMBL1862
Ki 8.6 8.6 2.5 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
Ki 8.4 8.4 4.0 1
Homeodomain-interacting protein kinase 4
CHEMBL1075167
Ki 8.4 8.4 4.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
Ki 8.3 8.3 5.0 1
Tyrosine-protein kinase FRK
CHEMBL4223
Ki 8.3 8.3 5.0 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
Ki 8.3 8.3 5.0 1
Tyrosine-protein kinase Lyn
CHEMBL3905
Ki 8.2 8.2 6.3 1
BDNF/NT-3 growth factors receptor
CHEMBL4898
Ki 8.0 8.0 10.0 1
Tyrosine-protein kinase Lck
CHEMBL258
Ki 8.0 8.0 10.0 1
Platelet-derived growth factor receptor alpha
CHEMBL2007
Ki 7.9 7.9 12.6 1
Aurora kinase A
CHEMBL4722
Ki 7.9 7.9 12.6 1
High affinity nerve growth factor receptor
CHEMBL2815
Ki 7.8 7.8 15.8 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
Ki 7.8 7.8 15.8 1
Ephrin type-A receptor 2
CHEMBL2068
Ki 7.7 7.7 19.9 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
Ki 7.7 7.7 19.9 1
Rho-associated protein kinase 2
CHEMBL2973
Ki 7.7 7.7 19.9 1
Tyrosine-protein kinase Fyn
CHEMBL1841
Ki 7.6 7.6 25.1 1
Ribosomal protein S6 kinase beta-1
CHEMBL4501
Ki 7.6 7.6 25.1 1
Fibroblast growth factor receptor 3
CHEMBL2742
Ki 7.6 7.6 25.1 1
Tyrosine-protein kinase Srms
CHEMBL5703
Ki 7.6 7.6 25.1 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
Ki 7.6 7.6 25.1 1
STE20-like serine/threonine-protein kinase
CHEMBL4202
Ki 7.5 7.5 31.6 1
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
Ki 7.5 7.5 31.6 1
Fibroblast growth factor receptor 1
CHEMBL3650
Ki 7.5 7.5 31.6 1
Mitogen-activated protein kinase kinase kinase kinase 2
CHEMBL5330
Ki 7.4 7.4 39.8 1
Serine/threonine-protein kinase PLK4
CHEMBL3788
Ki 7.4 7.4 39.8 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
Ki 7.3 7.3 50.1 1
Maternal embryonic leucine zipper kinase
CHEMBL4578
Ki 7.2 7.2 63.1 1
Leukocyte tyrosine kinase receptor
CHEMBL5627
Ki 7.2 7.2 63.1 1
Misshapen-like kinase 1
CHEMBL5518
Ki 7.0 7.0 100.0 1
Tyrosine-protein kinase Blk
CHEMBL2250
Ki 7.0 7.0 100.0 1
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
Ki 6.9 6.9 125.9 1
Rho-associated protein kinase 1
CHEMBL3231
Ki 6.9 6.9 125.9 1
Serine/threonine-protein kinase Nek2
CHEMBL3835
Ki 6.9 6.9 125.9 1
Hepatocyte growth factor receptor
CHEMBL3717
Ki 6.9 6.9 125.9 1
Homeodomain-interacting protein kinase 2
CHEMBL4576
Ki 6.8 6.8 158.5 1
Serine/threonine-protein kinase TAO1
CHEMBL5261
Ki 6.8 6.8 158.5 1
Tyrosine-protein kinase JAK2
CHEMBL2971
Ki 6.8 6.8 158.5 1
Calcium/calmodulin-dependent protein kinase type 1
CHEMBL2493
Ki 6.7 6.7 199.5 1
Insulin receptor
CHEMBL1981
Ki 6.7 6.7 199.5 1
Focal adhesion kinase 1
CHEMBL2695
Ki 6.6 6.6 251.2 1
Megakaryocyte-associated tyrosine-protein kinase
CHEMBL4175
Ki 6.6 6.6 251.2 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
Ki 6.5 6.5 316.2 1
Tyrosine-protein kinase JAK3
CHEMBL2148
Ki 6.4 6.4 398.1 1
Protein-tyrosine kinase 2-beta
CHEMBL5469
Ki 6.4 6.4 398.1 1
Serine/threonine-protein kinase 3
CHEMBL4708
Ki 6.4 6.4 398.1 1
Insulin-like growth factor 1 receptor
CHEMBL1957
Ki 6.3 6.3 501.2 1
Serine/threonine-protein kinase MARK2
CHEMBL3831
Ki 6.3 6.3 501.2 1
MAP/microtubule affinity-regulating kinase 3
CHEMBL5600
Ki 6.3 6.3 501.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 1 Ki = 0.3981 nM 9.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase ABL1 Ki = 2.512 nM 8.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 3 Ki = 3.981 nM 8.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Homeodomain-interacting protein kinase 4 Ki = 3.981 nM 8.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Proto-oncogene tyrosine-protein kinase receptor Ret Ki = 5.012 nM 8.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase FRK Ki = 5.012 nM 8.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 2 Ki = 5.012 nM 8.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Lyn Ki = 6.31 nM 8.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Lck Ki = 10.0 nM 8.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
BDNF/NT-3 growth factors receptor Ki = 10.0 nM 8.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase A Ki = 12.59 nM 7.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Platelet-derived growth factor receptor alpha Ki = 12.59 nM 7.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
High affinity nerve growth factor receptor Ki = 15.85 nM 7.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Macrophage colony-stimulating factor 1 receptor Ki = 15.85 nM 7.8 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 = 19.95 nM 7.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Rho-associated protein kinase 2 Ki = 19.95 nM 7.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Fyn Ki = 25.12 nM 7.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Fibroblast growth factor receptor 3 Ki = 25.12 nM 7.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mast/stem cell growth factor receptor Kit Ki = 25.12 nM 7.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine