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Compound Detail

CHEMBL2012944

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Cc1ccc2c(c1)nc(C)n2-c1ccc(C(=O)NC2CC2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2012944
Phase Preclinical
Structure Type MOL
InChI Key TXSUVGWZVFASPD-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

311.4
MW (Da)
3.60
ALogP
4
HBA
1
HBD
46.9
PSA (Ų)
0.80
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 C17H17N3OS
MW 311.41
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.91

Activity Summary

IC50 4 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydroorotate dehydrogenase
CHEMBL3486
 IC50 7.25 7.25 56.0 2
Plasmodium falciparum
CHEMBL364
 IC50 7.06 6.975 87.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 8.0 mL.min-1.kg-1 Homo sapiens
CL 72.0 mL.min-1.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydroorotate dehydrogenase IC50 = 56.0 nM 7.25 Inhibition of Plasmodium falciparum DHODH after 20 mins by 2,6-dichloroindopheno... 24900364
Dihydroorotate dehydrogenase IC50 = 56.0 nM 7.25 Enzymatic Assays: Type 2 DHODH activity was monitored with either the direct ass... -
Plasmodium falciparum IC50 = 87.0 nM 7.06 Antiplasmodial activity against Plasmodium falciparum 3D7 infected in human rena... 24900364
Plasmodium falciparum IC50 = 130.0 nM 6.89 Antiplasmodial activity against Plasmodium falciparum Dd2 infected in human rena... 24900364

Literature References

PubMed DOI Target Context # Activities
24900364 10.1021/ml200143c Unchecked 2
24900364 10.1021/ml200143c Plasmodium falciparum 2
24900364 10.1021/ml200143c Dihydroorotate dehydrogenase 1
24900364 10.1021/ml200143c Liver microsomes 1
24900364 10.1021/ml200143c Liver 1

Data from ChEMBL 36 via Core Engine