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Compound Detail

CHEMBL509952

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Cc1ccc(S(=O)(=O)c2cc(O)c3ccccc3c2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL509952
Phase Preclinical
Structure Type MOL
InChI Key CYYDOKQRZQTSOL-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

314.4
MW (Da)
3.39
ALogP
4
HBA
2
HBD
74.6
PSA (Ų)
0.71
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 C17H14O4S
MW 314.36
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.58

Activity Summary

IC50 8 meas. best 9.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III
CHEMBL3640
 IC50 9.21 9.21 0.6 1
Unchecked
CHEMBL612545
 IC50 7.87 6.7675 13.6 4
Beta-ketoacyl-ACP-synthase III
CHEMBL4968
 IC50 7.13 7.13 73.6 1
Plasmodium falciparum
CHEMBL364
 IC50 5.5 5.47 3200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III IC50 = 0.61 nM 9.21 Inhibition of Mycobacterium tuberculosis FabH 18996691
Unchecked IC50 = 13.6 nM 7.87 Inhibition of Escherichia coli FabH 18996691
Beta-ketoacyl-ACP-synthase III IC50 = 73.6 nM 7.13 Inhibition of Plasmodium falciparum FabH 18996691
Unchecked IC50 = 150.0 nM 6.82 Inhibition of Pseudomonas aeruginosa PqsD using ACoA/beta-ketodecanoic acid as s... 23834469
Unchecked IC50 = 380.0 nM 6.42 Inhibition of Plasmodium falciparum KAS3 expressed in Escherichia coli assessed ... 19191586
Unchecked IC50 = 1100.0 nM 5.96 Inhibition of Pseudomonas aeruginosa PqsD using ACoA/beta-ketodecanoic acid as s... 23834469
Plasmodium falciparum IC50 = 3200.0 nM 5.5 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum W2 by ... 19191586
Plasmodium falciparum IC50 = 3600.0 nM 5.44 Antimalarial activity against chloroquine-resistant Plasmodium falciparum D6 by ... 19191586

Literature References

PubMed DOI Target Context # Activities
19191586 10.1021/jm8008103 Plasmodium falciparum 3
23834469 10.1021/jm4006302 Unchecked 3
19191586 10.1021/jm8008103 ADMET 2
18996691 10.1016/j.bmcl.2008.10.097 Unchecked 2
19191586 10.1021/jm8008103 Unchecked 1
18996691 10.1016/j.bmcl.2008.10.097 Beta-ketoacyl-ACP-synthase III 1
18996691 10.1016/j.bmcl.2008.10.097 Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III 1
18996691 10.1016/j.bmcl.2008.10.097 Escherichia coli 1
18996691 10.1016/j.bmcl.2008.10.097 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine