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Compound Detail

CHEMBL2001257

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

Basic Information

ChEMBL ID CHEMBL2001257
Phase Preclinical
Structure Type MOL
InChI Key SEVCBWKJSOLMNQ-UHFFFAOYSA-N
59
Targets
59
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

483.6
MW (Da)
6.19
ALogP
5
HBA
3
HBD
83.3
PSA (Ų)
0.29
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29N5OS
MW 483.64
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.45

Activity Summary

Ki 59 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase receptor UFO
CHEMBL4895
Ki 8.4 8.4 4.0 1
Vascular endothelial growth factor receptor 1
CHEMBL1868
Ki 8.4 8.4 4.0 1
Aurora kinase B
CHEMBL2185
Ki 8.0 8.0 10.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
Ki 7.7 7.7 19.9 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
Ki 7.6 7.6 25.1 1
Ribosomal protein S6 kinase alpha-5
CHEMBL4237
Ki 7.5 7.5 31.6 1
Tyrosine-protein kinase FRK
CHEMBL4223
Ki 7.5 7.5 31.6 1
Homeodomain-interacting protein kinase 4
CHEMBL1075167
Ki 7.4 7.4 39.8 1
Ribosomal protein S6 kinase beta-1
CHEMBL4501
Ki 7.3 7.3 50.1 1
Mitogen-activated protein kinase kinase kinase kinase 5
CHEMBL4852
Ki 7.3 7.3 50.1 1
NT-3 growth factor receptor
CHEMBL5608
Ki 7.3 7.3 50.1 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
Ki 7.0 7.0 100.0 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
Ki 7.0 7.0 100.0 1
Ribosomal protein S6 kinase alpha-4
CHEMBL3125
Ki 6.9 6.9 125.9 1
Serine/threonine-protein kinase TAO1
CHEMBL5261
Ki 6.8 6.8 158.5 1
STE20-like serine/threonine-protein kinase
CHEMBL4202
Ki 6.8 6.8 158.5 1
Aurora kinase A
CHEMBL4722
Ki 6.7 6.7 199.5 1
Rho-associated protein kinase 2
CHEMBL2973
Ki 6.7 6.7 199.5 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
Ki 6.6 6.6 251.2 1
Tyrosine-protein kinase Lyn
CHEMBL3905
Ki 6.6 6.6 251.2 1
Platelet-derived growth factor receptor alpha
CHEMBL2007
Ki 6.6 6.6 251.2 1
Serine/threonine-protein kinase PLK4
CHEMBL3788
Ki 6.6 6.6 251.2 1
Ephrin type-A receptor 2
CHEMBL2068
Ki 6.5 6.5 316.2 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
Ki 6.4 6.4 398.1 1
Rho-associated protein kinase 1
CHEMBL3231
Ki 6.4 6.4 398.1 1
Tyrosine-protein kinase ABL1
CHEMBL1862
Ki 6.3 6.3 501.2 1
Fibroblast growth factor receptor 1
CHEMBL3650
Ki 6.2 6.2 631.0 1
Tyrosine-protein kinase Fyn
CHEMBL1841
Ki 6.1 6.1 794.3 1
BDNF/NT-3 growth factors receptor
CHEMBL4898
Ki 6.1 6.1 794.3 1
Tyrosine-protein kinase BTK
CHEMBL5251
Ki 6.1 6.1 794.3 1
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
Ki 6.1 6.1 794.3 1
Serine/threonine-protein kinase MARK2
CHEMBL3831
Ki 6.0 6.0 1000.0 1
Hepatocyte growth factor receptor
CHEMBL3717
Ki 6.0 6.0 1000.0 1
Tyrosine-protein kinase receptor TYRO3
CHEMBL5314
Ki 6.0 6.0 1000.0 1
Mitogen-activated protein kinase kinase kinase kinase 2
CHEMBL5330
Ki 6.0 6.0 1000.0 1
Fibroblast growth factor receptor 3
CHEMBL2742
Ki 6.0 6.0 1000.0 1
Focal adhesion kinase 1
CHEMBL2695
Ki 6.0 6.0 1000.0 1
Tyrosine-protein kinase Lck
CHEMBL258
Ki 6.0 6.0 1000.0 1
Misshapen-like kinase 1
CHEMBL5518
Ki 5.9 5.9 1258.9 1
MAP/microtubule affinity-regulating kinase 3
CHEMBL5600
Ki 5.9 5.9 1258.9 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
Ki 5.9 5.9 1258.9 1
Mitogen-activated protein kinase 9
CHEMBL4179
Ki 5.9 5.9 1258.9 1
Serine/threonine-protein kinase Nek2
CHEMBL3835
Ki 5.9 5.9 1258.9 1
Calcium/calmodulin-dependent protein kinase type II subunit gamma
CHEMBL3829
Ki 5.8 5.8 1584.9 1
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
Ki 5.6 5.6 2511.9 1
Leukocyte tyrosine kinase receptor
CHEMBL5627
Ki 5.6 5.6 2511.9 1
Calcium/calmodulin-dependent protein kinase type II subunit delta
CHEMBL2801
Ki 5.6 5.6 2511.9 1
Insulin receptor
CHEMBL1981
Ki 5.5 5.5 3162.3 1
Serine/threonine-protein kinase Nek4
CHEMBL5819
Ki 5.5 5.5 3162.3 1
Casein kinase I isoform gamma-1
CHEMBL2426
Ki 5.5 5.5 3162.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase receptor UFO Ki = 3.981 nM 8.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 1 Ki = 3.981 nM 8.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase B 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 = 19.95 nM 7.7 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... -
Tyrosine-protein kinase FRK Ki = 31.62 nM 7.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ribosomal protein S6 kinase alpha-5 Ki = 31.62 nM 7.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Homeodomain-interacting protein kinase 4 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... -
Ribosomal protein S6 kinase beta-1 Ki = 50.12 nM 7.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
NT-3 growth factor receptor Ki = 50.12 nM 7.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Proto-oncogene tyrosine-protein kinase receptor Ret Ki = 100.0 nM 7.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 3 Ki = 100.0 nM 7.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ribosomal protein S6 kinase alpha-4 Ki = 125.89 nM 6.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
STE20-like serine/threonine-protein kinase Ki = 158.49 nM 6.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase TAO1 Ki = 158.49 nM 6.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase A Ki = 199.53 nM 6.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Rho-associated protein kinase 2 Ki = 199.53 nM 6.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PLK4 Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Platelet-derived growth factor receptor alpha Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine