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Compound Detail

CHEMBL2006715

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O=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCCC4=O)c3)n2)c1)c1c(F)cccc1F

Basic Information

ChEMBL ID CHEMBL2006715
Phase Preclinical
Structure Type MOL
InChI Key SRUYMJRFVGLQDV-UHFFFAOYSA-N
54
Targets
54
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

607.6
MW (Da)
6.92
ALogP
8
HBA
2
HBD
104.5
PSA (Ų)
0.20
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H23F2N7O2S
MW 607.65
Aromatic Rings 6
Heavy Atoms 44
NP-Likeness -2.02

Activity Summary

Ki 54 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
Ki 8.7 8.7 2.0 1
Tyrosine-protein kinase Lck
CHEMBL258
Ki 8.6 8.6 2.5 1
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
Ki 8.4 8.4 4.0 1
Aurora kinase B
CHEMBL2185
Ki 8.4 8.4 4.0 1
Receptor tyrosine-protein kinase erbB-4
CHEMBL3009
Ki 8.0 8.0 10.0 1
Aurora kinase A
CHEMBL4722
Ki 8.0 8.0 10.0 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
Ki 8.0 8.0 10.0 1
Mitogen-activated protein kinase kinase kinase kinase 5
CHEMBL4852
Ki 7.9 7.9 12.6 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
Ki 7.9 7.9 12.6 1
Serine/threonine-protein kinase TAO1
CHEMBL5261
Ki 7.8 7.8 15.8 1
Tyrosine-protein kinase Lyn
CHEMBL3905
Ki 7.8 7.8 15.8 1
Tyrosine-protein kinase Srms
CHEMBL5703
Ki 7.6 7.6 25.1 1
Tyrosine-protein kinase FRK
CHEMBL4223
Ki 7.6 7.6 25.1 1
Tyrosine-protein kinase Fyn
CHEMBL1841
Ki 7.5 7.5 31.6 1
Vascular endothelial growth factor receptor 2
CHEMBL279
Ki 7.3 7.3 50.1 1
Serine/threonine-protein kinase PLK3
CHEMBL4897
Ki 7.2 7.2 63.1 1
Tyrosine-protein kinase Blk
CHEMBL2250
Ki 7.2 7.2 63.1 1
Insulin-like growth factor 1 receptor
CHEMBL1957
Ki 7.1 7.1 79.4 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
Ki 7.1 7.1 79.4 1
Mitogen-activated protein kinase 9
CHEMBL4179
Ki 7.0 7.0 100.0 1
Mitogen-activated protein kinase kinase kinase 20
CHEMBL3886
Ki 7.0 7.0 100.0 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
Ki 7.0 7.0 100.0 1
Serine/threonine-protein kinase 3
CHEMBL4708
Ki 6.9 6.9 125.9 1
STE20-like serine/threonine-protein kinase
CHEMBL4202
Ki 6.9 6.9 125.9 1
Serine/threonine-protein kinase Nek2
CHEMBL3835
Ki 6.6 6.6 251.2 1
Insulin receptor
CHEMBL1981
Ki 6.5 6.5 316.2 1
Glycogen synthase kinase-3 alpha
CHEMBL2850
Ki 6.4 6.4 398.1 1
Tyrosine-protein kinase JAK3
CHEMBL2148
Ki 6.3 6.3 501.2 1
Glycogen synthase kinase-3 beta
CHEMBL262
Ki 6.3 6.3 501.2 1
Serine/threonine-protein kinase MRCK alpha
CHEMBL4516
Ki 6.2 6.2 631.0 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
Ki 6.1 6.1 794.3 1
MAP kinase-activated protein kinase 5
CHEMBL3094
Ki 6.1 6.1 794.3 1
5'-AMP-activated protein kinase catalytic subunit alpha-1
CHEMBL4045
Ki 6.0 6.0 1000.0 1
Tyrosine-protein kinase SYK
CHEMBL2599
Ki 6.0 6.0 1000.0 1
SRSF protein kinase 1
CHEMBL4375
Ki 6.0 6.0 1000.0 1
Serine/threonine-protein kinase Chk2
CHEMBL2527
Ki 6.0 6.0 1000.0 1
Serine/threonine-protein kinase D2
CHEMBL4900
Ki 6.0 6.0 1000.0 1
Testis-specific serine/threonine-protein kinase 1
CHEMBL6003
Ki 5.9 5.9 1258.9 1
cGMP-dependent protein kinase 1
CHEMBL4273
Ki 5.9 5.9 1258.9 1
Maternal embryonic leucine zipper kinase
CHEMBL4578
Ki 5.9 5.9 1258.9 1
Mitogen-activated protein kinase kinase kinase kinase 2
CHEMBL5330
Ki 5.9 5.9 1258.9 1
Mitogen-activated protein kinase 12
CHEMBL4674
Ki 5.9 5.9 1258.9 1
Tyrosine-protein kinase receptor TYRO3
CHEMBL5314
Ki 5.9 5.9 1258.9 1
Mitogen-activated protein kinase 1
CHEMBL4040
Ki 5.8 5.8 1584.9 1
cGMP-dependent protein kinase 2
CHEMBL2896
Ki 5.8 5.8 1584.9 1
Homeodomain-interacting protein kinase 4
CHEMBL1075167
Ki 5.7 5.7 1995.3 1
Serine/threonine-protein kinase D3
CHEMBL2595
Ki 5.7 5.7 1995.3 1
Megakaryocyte-associated tyrosine-protein kinase
CHEMBL4175
Ki 5.7 5.7 1995.3 1
Misshapen-like kinase 1
CHEMBL5518
Ki 5.6 5.6 2511.9 1
High affinity nerve growth factor receptor
CHEMBL2815
Ki 5.6 5.6 2511.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor Ki = 1.995 nM 8.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Lck Ki = 2.512 nM 8.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase B Ki = 3.981 nM 8.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Receptor tyrosine-protein kinase erbB-2 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 = 10.0 nM 8.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase A Ki = 10.0 nM 8.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Receptor tyrosine-protein kinase erbB-4 Ki = 10.0 nM 8.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Proto-oncogene tyrosine-protein kinase Src 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 5 Ki = 12.59 nM 7.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase TAO1 Ki = 15.85 nM 7.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Lyn Ki = 15.85 nM 7.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase FRK Ki = 25.12 nM 7.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Srms Ki = 25.12 nM 7.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Fyn Ki = 31.62 nM 7.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 2 Ki = 50.12 nM 7.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PLK3 Ki = 63.1 nM 7.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Blk Ki = 63.1 nM 7.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Insulin-like growth factor 1 receptor Ki = 79.43 nM 7.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 3 Ki = 79.43 nM 7.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 4 Ki = 100.0 nM 7.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine