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Compound Detail

CHEMBL235891

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CCc1ccc2c(c1)C1(NN=C(c3ccc(C)cc3)S1)C(=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL235891
Phase Preclinical
Structure Type MOL
InChI Key KZYQYZPANJVPPY-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
3.36
ALogP
4
HBA
2
HBD
53.5
PSA (Ų)
0.89
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17N3OS
MW 323.42
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.43

Activity Summary

EC50 5 meas. best 5.83
IC50 3 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 5.83 5.755 1491.0 2
A disintegrin and metalloproteinase with thrombospondin motifs 5
CHEMBL2285
 IC50 5.72 5.72 1900.0 1
Unchecked
CHEMBL612545
 EC50 5.55 5.3067 2805.0 3
Unchecked
CHEMBL612545
 IC50 4.61 4.51 24411.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 1491.0 nM 5.83 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
A disintegrin and metalloproteinase with thrombospondin motifs 5 IC50 = 1900.0 nM 5.72 Inhibition of ADAMTS5 by FRET assay 17804234
Plasmodium falciparum EC50 = 2101.0 nM 5.68 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Unchecked EC50 = 2805.0 nM 5.55 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 4584.0 nM 5.34 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 9420.0 nM 5.03 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked IC50 = 24411.0 nM 4.61 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 38510.0 nM 4.41 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -

Literature References

PubMed DOI Target Context # Activities
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
17804234 10.1016/j.bmcl.2007.07.048 A disintegrin and metalloproteinase with thrombospondin motifs 5 1
18579783 10.1073/pnas.0802982105 Unchecked 1
18579783 10.1073/pnas.0802982105 Huh-7 1
22096101 10.1126/science.1211936 Plasmodium yoelii 1

Data from ChEMBL 36 via Core Engine