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Compound Detail

CHEMBL2178108

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CC(=O)c1sc(Nc2ccc(C)c(Cl)c2)nc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2178108
Phase Preclinical
Structure Type MOL
InChI Key SBNXUOFSARYYOV-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

280.8
MW (Da)
4.36
ALogP
4
HBA
1
HBD
42.0
PSA (Ų)
0.85
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 C13H13ClN2OS
MW 280.78
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -2.40

Activity Summary

IC50 7 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydroorotate dehydrogenase
CHEMBL3486
 IC50 6.2 6.16 630.0 2
Dihydroorotate dehydrogenase (quinone), mitochondrial
CHEMBL1966
 IC50 6.03 5.72 930.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.33 5.175 4650.0 2
Jurkat
CHEMBL397
 IC50 5.27 5.27 5390.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydroorotate dehydrogenase IC50 = 630.0 nM 6.2 Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP... 25580811
Dihydroorotate dehydrogenase IC50 = 760.0 nM 6.12 Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli BL21 (DE... 22984987
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 930.0 nM 6.03 Inhibition of human DHODH expressed in Escherichia coli BL21(DE3) using L-dihydr... 22984987
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 3937.0 nM 5.41 Inhibition of human DHODH using dihydroorotate substrate by DCIP assay 25580811
NON-PROTEIN TARGET IC50 = 4650.0 nM 5.33 Immunosuppressive activity in ICR mouse B cells assessed as inhibition of LPS-st... 22984987
Jurkat IC50 = 5390.0 nM 5.27 Cytotoxicity against human Jurkat cells after 4 days by MTT assay 22984987
NON-PROTEIN TARGET IC50 = 9580.0 nM 5.02 Immunosuppressive activity in mouse T cells assessed as inhibition of two way mi... 22984987

Literature References

PubMed DOI Target Context # Activities
22984987 10.1021/jm300630p NON-PROTEIN TARGET 2
22984987 10.1021/jm300630p Dihydroorotate dehydrogenase (quinone), mitochondrial 2
22984987 10.1021/jm300630p Jurkat 1
22984987 10.1021/jm300630p Dihydroorotate dehydrogenase 1
25580811 10.1021/jm501127s Dihydroorotate dehydrogenase (quinone), mitochondrial 1
25580811 10.1021/jm501127s Dihydroorotate dehydrogenase 1
25580811 10.1021/jm501127s No relevant target 1

Data from ChEMBL 36 via Core Engine