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Compound Detail

CHEMBL3754283

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CS(=O)(=O)c1ccc(-c2cc(-c3ccc(O)cc3)cnc2N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3754283
Phase Preclinical
Structure Type MOL
InChI Key XFEKSSMJINNJSX-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
3.11
ALogP
5
HBA
2
HBD
93.3
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16N2O3S
MW 340.40
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.49

Activity Summary

IC50 10 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
TRAF2 and NCK-interacting protein kinase
CHEMBL4527
 IC50 8.0 7.1575 10.0 4
Misshapen-like kinase 1
CHEMBL5518
 IC50 7.8 7.6 15.8 2
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
 IC50 7.7 7.105 19.9 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
TRAF2 and NCK-interacting protein kinase IC50 = 10.0 nM 8.0 Inhibition of human full length TNIK(1-1360)-G5-Avi-6His-Flag expressed in bacul... 31153805
TRAF2 and NCK-interacting protein kinase IC50 = 10.0 nM 8.0 Inhibition of human 6His-TEV-TNIK(1 to 325) expressed in baculovirus-infected sf... 31153805
Misshapen-like kinase 1 IC50 = 15.85 nM 7.8 Inhibition of human full length MINK1(1-1332)-G5-Avi-6His-Flag expressed in bacu... 31153805
Mitogen-activated protein kinase kinase kinase kinase 4 IC50 = 19.95 nM 7.7 Inhibition of human full length MAP4K4(1-1239)-G5-Avi-6His-Flag expressed in bac... 31153805
Mitogen-activated protein kinase kinase kinase kinase 4 IC50 = 21.0 nM 7.68 Inhibition of recombinant human MAP4K4 catalytic domain in presence of 10 uM ATP... 26617966
Mitogen-activated protein kinase kinase kinase kinase 4 IC50 = 31.62 nM 7.5 Inhibition of human 6His-TEV-SHM-MAP4K4(2 to 328)-GNS expressed in baculovirus-i... 31153805
Misshapen-like kinase 1 IC50 = 39.81 nM 7.4 Inhibition of human 6His-TEV-Avi-MINK1(1 to 328)-GNS expressed in baculovirus-in... 31153805
TRAF2 and NCK-interacting protein kinase IC50 = 470.0 nM 6.33 Inhibition of human full length TNIK in HEK293 cells co-transfected with full le... 31153805
TRAF2 and NCK-interacting protein kinase IC50 = 501.19 nM 6.3 Inhibition of human full length TNIK in HEK293 cells co-transfected with full le... 31153805
Mitogen-activated protein kinase kinase kinase kinase 4 IC50 = 2900.0 nM 5.54 Inhibition of human MAP4K4 transfected in 293 MSR cells assessed as inhibition o... 26617966

Literature References

PubMed DOI Target Context # Activities
31153805 10.1016/j.bmcl.2019.05.032 TRAF2 and NCK-interacting protein kinase 5
26617966 10.1021/acsmedchemlett.5b00215 Mitogen-activated protein kinase kinase kinase kinase 4 2
31153805 10.1016/j.bmcl.2019.05.032 Mitogen-activated protein kinase kinase kinase kinase 4 2
31153805 10.1016/j.bmcl.2019.05.032 Misshapen-like kinase 1 2
26617966 10.1021/acsmedchemlett.5b00215 ADMET 1

Data from ChEMBL 36 via Core Engine