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Compound Detail

CHEMBL1989267

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COc1cc(-c2csc3c(C=CC(=O)NCCN(C)C)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C

Basic Information

ChEMBL ID CHEMBL1989267
Phase Preclinical
Structure Type MOL
InChI Key UQNNJYLAPYGZBD-UHFFFAOYSA-N
56
Targets
56
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

568.7
MW (Da)
4.99
ALogP
8
HBA
3
HBD
114.5
PSA (Ų)
0.22
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H32N6O3S
MW 568.70
Aromatic Rings 5
Heavy Atoms 41
NP-Likeness -1.19

Activity Summary

Ki 56 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase Fyn
CHEMBL1841
Ki 8.4 8.4 4.0 1
Tyrosine-protein kinase Lck
CHEMBL258
Ki 8.1 8.1 7.9 1
Tyrosine-protein kinase ABL1
CHEMBL1862
Ki 7.9 7.9 12.6 1
Tyrosine-protein kinase BTK
CHEMBL5251
Ki 7.9 7.9 12.6 1
Platelet-derived growth factor receptor beta
CHEMBL1913
Ki 7.5 7.5 31.6 1
Platelet-derived growth factor receptor alpha
CHEMBL2007
Ki 7.4 7.4 39.8 1
Aurora kinase B
CHEMBL2185
Ki 7.4 7.4 39.8 1
LIM domain kinase 1
CHEMBL3836
Ki 7.2 7.2 63.1 1
Dual specificity mitogen-activated protein kinase kinase 2
CHEMBL2964
Ki 7.2 7.2 63.1 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
Ki 7.1 7.1 79.4 1
Tyrosine-protein kinase receptor TYRO3
CHEMBL5314
Ki 6.9 6.9 125.9 1
Dual specificity mitogen-activated protein kinase kinase 1
CHEMBL3587
Ki 6.9 6.9 125.9 1
Activated CDC42 kinase 1
CHEMBL4599
Ki 6.8 6.8 158.5 1
Aurora kinase A
CHEMBL4722
Ki 6.7 6.7 199.5 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
Ki 6.6 6.6 251.2 1
Serine/threonine-protein kinase Nek2
CHEMBL3835
Ki 6.5 6.5 316.2 1
Hepatocyte growth factor receptor
CHEMBL3717
Ki 6.5 6.5 316.2 1
Serine/threonine-protein kinase D3
CHEMBL2595
Ki 6.4 6.4 398.1 1
cAMP-dependent protein kinase catalytic subunit PRKX
CHEMBL5818
Ki 6.4 6.4 398.1 1
Mitogen-activated protein kinase kinase kinase kinase 2
CHEMBL5330
Ki 6.4 6.4 398.1 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
Ki 6.3 6.3 501.2 1
Vascular endothelial growth factor receptor 2
CHEMBL279
Ki 6.3 6.3 501.2 1
Rho-associated protein kinase 1
CHEMBL3231
Ki 6.3 6.3 501.2 1
Inhibitor of nuclear factor kappa-B kinase subunit epsilon
CHEMBL3529
Ki 6.2 6.2 631.0 1
5'-AMP-activated protein kinase catalytic subunit alpha-1
CHEMBL4045
Ki 6.2 6.2 631.0 1
Macrophage-stimulating protein receptor
CHEMBL2689
Ki 6.1 6.1 794.3 1
Cyclin-dependent kinase 5
CHEMBL4036
Ki 6.1 6.1 794.3 1
BDNF/NT-3 growth factors receptor
CHEMBL4898
Ki 6.0 6.0 1000.0 1
Vascular endothelial growth factor receptor 1
CHEMBL1868
Ki 5.9 5.9 1258.9 1
Activin receptor type-1
CHEMBL5903
Ki 5.9 5.9 1258.9 1
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL4101
Ki 5.9 5.9 1258.9 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
Ki 5.8 5.8 1584.9 1
NT-3 growth factor receptor
CHEMBL5608
Ki 5.8 5.8 1584.9 1
Serine/threonine-protein kinase TAO1
CHEMBL5261
Ki 5.8 5.8 1584.9 1
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
Ki 5.7 5.7 1995.3 1
Leukocyte tyrosine kinase receptor
CHEMBL5627
Ki 5.7 5.7 1995.3 1
Cyclin-dependent kinase 8
CHEMBL5719
Ki 5.7 5.7 1995.3 1
Focal adhesion kinase 1
CHEMBL2695
Ki 5.7 5.7 1995.3 1
High affinity nerve growth factor receptor
CHEMBL2815
Ki 5.7 5.7 1995.3 1
Protein kinase C theta type
CHEMBL3920
Ki 5.7 5.7 1995.3 1
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
Ki 5.7 5.7 1995.3 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
Ki 5.6 5.6 2511.9 1
Dual specificity protein kinase CLK4
CHEMBL4203
Ki 5.6 5.6 2511.9 1
Calcium/calmodulin-dependent protein kinase type 1D
CHEMBL5073
Ki 5.6 5.6 2511.9 1
Tyrosine-protein kinase JAK2
CHEMBL2971
Ki 5.6 5.6 2511.9 1
Serine/threonine-protein kinase TBK1
CHEMBL5408
Ki 5.6 5.6 2511.9 1
Serine/threonine-protein kinase PAK 4
CHEMBL4482
Ki 5.5 5.5 3162.3 1
Glycogen synthase kinase-3 beta
CHEMBL262
Ki 5.5 5.5 3162.3 1
Cyclin-dependent kinase 7
CHEMBL3055
Ki 5.5 5.5 3162.3 1
Fibroblast growth factor receptor 1
CHEMBL3650
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 Fyn Ki = 3.981 nM 8.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Lck Ki = 7.943 nM 8.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase ABL1 Ki = 12.59 nM 7.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase BTK Ki = 12.59 nM 7.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Platelet-derived growth factor receptor beta 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... -
Platelet-derived growth factor receptor alpha Ki = 39.81 nM 7.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity mitogen-activated protein kinase kinase 2 Ki = 63.1 nM 7.2 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... -
Macrophage colony-stimulating factor 1 receptor Ki = 79.43 nM 7.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity mitogen-activated protein kinase kinase 1 Ki = 125.89 nM 6.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase receptor TYRO3 Ki = 125.89 nM 6.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Activated CDC42 kinase 1 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... -
Mitogen-activated protein kinase kinase kinase kinase 4 Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Hepatocyte growth factor receptor Ki = 316.23 nM 6.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase Nek2 Ki = 316.23 nM 6.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
cAMP-dependent protein kinase catalytic subunit PRKX Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase D3 Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 2 Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine