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Compound Detail

CHEMBL605003

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CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL605003
Phase Preclinical
Structure Type MOL
InChI Key LOGJQOUIVKBFGH-YBEGLDIGSA-N
16
Targets
27
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

371.5
MW (Da)
2.64
ALogP
3
HBA
2
HBD
82.3
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H21N3O3S
MW 371.46
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.29

Activity Summary

IC50 27 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aurora kinase C
CHEMBL3935
 IC50 7.77 7.77 17.0 1
Aurora kinase B
CHEMBL2185
 IC50 7.72 7.72 19.0 1
Tyrosine-protein kinase Yes
CHEMBL2073
 IC50 7.7 7.7 20.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 7.14 6.7467 73.0 3
Proto-oncogene tyrosine-protein kinase Src
CHEMBL3655
 IC50 7.0 7.0 100.0 1
Serine/threonine-protein kinase BRSK2
CHEMBL4574
 IC50 7.0 7.0 100.0 1
Serine/threonine-protein kinase 3
CHEMBL4708
 IC50 6.96 6.96 110.0 1
Unchecked
CHEMBL612545
 IC50 6.96 6.96 110.0 1
Tyrosine-protein kinase Lyn
CHEMBL3905
 IC50 6.89 6.89 130.0 1
Proto-oncogene tyrosine-protein kinase LCK
CHEMBL2480
 IC50 6.82 6.82 150.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.8 6.775 160.0 2
Tyrosine-protein kinase Fyn
CHEMBL1841
 IC50 6.77 6.77 170.0 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 6.11 6.11 770.0 1
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 6.07 5.41 850.0 2
Plasmodium falciparum
CHEMBL364
 IC50 5.5 5.3857 3162.3 7
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 5.06 5.06 8700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aurora kinase C IC50 = 17.0 nM 7.77 Inhibition of Aurora C in the presence of 5uM ATP 17850214
Aurora kinase B IC50 = 19.0 nM 7.72 Inhibition of Aurora B in the presence of 20uM ATP 17850214
Tyrosine-protein kinase Yes IC50 = 20.0 nM 7.7 Inhibition of Yes kinase 18077363
Proto-oncogene tyrosine-protein kinase Src IC50 = 73.0 nM 7.14 Inhibition of SRC 22818848
Serine/threonine-protein kinase BRSK2 IC50 = 100.0 nM 7.0 Inhibition of BRSK2 in the presence of 50uM ATP 17850214
Proto-oncogene tyrosine-protein kinase Src IC50 = 100.0 nM 7.0 Inhibition of Src in the presence of 50uM ATP 17850214
Unchecked IC50 = 110.0 nM 6.96 Inhibition of AMPK in the presence of 50uM ATP 17850214
Serine/threonine-protein kinase 3 IC50 = 110.0 nM 6.96 Inhibition of MST2 in the presence of 50uM ATP 17850214
Tyrosine-protein kinase Lyn IC50 = 130.0 nM 6.89 Inhibition of Lyn kinase 18077363
Proto-oncogene tyrosine-protein kinase LCK IC50 = 150.0 nM 6.82 Inhibition of Lck in the presence of 50uM ATP 17850214
NON-PROTEIN TARGET IC50 = 160.0 nM 6.8 Growth inhibition of mouse BaPTC2 cells assessed as incorporation of [3H]thymidi... 20117004
Tyrosine-protein kinase Fyn IC50 = 170.0 nM 6.77 Inhibition of Fyn 18077363
NON-PROTEIN TARGET IC50 = 180.0 nM 6.75 Growth inhibition of mouse BA/F3 cells assessed as incorporation of [3H]thymidin... 20117004
Proto-oncogene tyrosine-protein kinase Src IC50 = 280.0 nM 6.55 Inhibition of Src 18077363
Proto-oncogene tyrosine-protein kinase Src IC50 = 280.0 nM 6.55 Inhibition of Src (unknown origin) 32693295
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 770.0 nM 6.11 Inhibition of human recombinant His-tagged RET expressed in Sf9 insect cells 20117004
ALK tyrosine kinase receptor IC50 = 850.0 nM 6.07 Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after... 21515061
Plasmodium falciparum IC50 = 3162.28 nM 5.5 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 3162.28 nM 5.5 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Plasmodium falciparum IC50 = 3981.07 nM 5.4 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910

Literature References

PubMed DOI Target Context # Activities
19734910 10.1038/nchembio.215 Plasmodium falciparum 7
20156689 10.1016/j.bmc.2010.01.056 Macrophage colony-stimulating factor 1 receptor 5
23398362 10.1042/bj20121418 cGMP-dependent protein kinase 1 4
23398362 10.1042/bj20121418 Cyclin-dependent kinase 5/CDK5 activator 1 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase HCK 4
23398362 10.1042/bj20121418 Protein kinase C beta type 4
23398362 10.1042/bj20121418 Serine/threonine-protein kinase mTOR 4
23398362 10.1042/bj20121418 Insulin-like growth factor 1 receptor 4
23398362 10.1042/bj20121418 Insulin receptor 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase Lck 4
17850214 10.1042/bj20070797 Unchecked 3
23398362 10.1042/bj20121418 Casein kinase I isoform gamma-3 2
23398362 10.1042/bj20121418 Serine/threonine-protein kinase MARK1 2
23398362 10.1042/bj20121418 Cyclin-dependent kinase 2/cyclin A 2
23398362 10.1042/bj20121418 Death-associated protein kinase 1 2
23398362 10.1042/bj20121418 Tyrosine-protein kinase ABL2 2
23398362 10.1042/bj20121418 Calcium/calmodulin-dependent protein kinase type 1D 2
20117004 10.1016/j.bmc.2010.01.011 NON-PROTEIN TARGET 2
23398362 10.1042/bj20121418 SRSF protein kinase 3 2
23398362 10.1042/bj20121418 Casein kinase I isoform delta 2

Data from ChEMBL 36 via Core Engine