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Compound Detail

CHEMBL518583

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CC1(C)CC2=C(O1)C(=O)c1ccccc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL518583
Phase Preclinical
Structure Type MOL
InChI Key MUWYRFXIYYYJTM-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

228.2
MW (Da)
2.52
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H12O3
MW 228.25
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 1.44

Activity Summary

IC50 6 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania infantum
CHEMBL612848
 IC50 5.89 5.85 1280.0 2
Leishmania amazonensis
CHEMBL612877
 IC50 5.81 5.69 1540.0 2
Trypanosoma cruzi
CHEMBL368
 IC50 5.06 5.06 8800.0 1
MRC5
CHEMBL614181
 IC50 4.25 4.25 56100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania infantum IC50 = 1280.0 nM 5.89 Antileishmanial activity against antimony-resistant Leishmania infantum MCAN/BR/... 23535320
Leishmania amazonensis IC50 = 1540.0 nM 5.81 Antileishmanial activity against antimony-resistant Leishmania amazonensis MHOM/... 23535320
Leishmania infantum IC50 = 1540.0 nM 5.81 Antileishmanial activity against antimony-sensitive Leishmania infantum MCAN/BR/... 23535320
Leishmania amazonensis IC50 = 2720.0 nM 5.57 Antileishmanial activity against antimony-sensitive Leishmania amazonensis MHOM/... 23535320
Trypanosoma cruzi IC50 = 8800.0 nM 5.06 Antitrypanosomal activity against Trypanosoma cruzi Y epimastigotes after 72 hrs... 22795899
MRC5 IC50 = 56100.0 nM 4.25 Cytotoxicity against human MRC5 cells assessed as cell growth inhibition after 4... 26638044

Literature References

PubMed DOI Target Context # Activities
35436747 10.1016/j.bmc.2022.116749 Saccharomyces cerevisiae 12
23535320 10.1016/j.ejmech.2013.02.038 Unchecked 4
31378595 10.1016/j.bmc.2019.07.045 Unchecked 3
31378595 10.1016/j.bmc.2019.07.045 Mycobacterium tuberculosis 3
- 10.1039/C0MD00074D Candida albicans 3
- 10.1039/C0MD00074D Candida parapsilosis 2
- 10.1039/C0MD00074D ADMET 2
- 10.1039/C0MD00074D Candida dubliniensis 2
- 10.1039/C0MD00074D Pichia kudriavzevii 2
- 10.1039/C0MD00074D Kluyveromyces marxianus 2
- 10.1039/C0MD00074D Candida tropicalis 2
23535320 10.1016/j.ejmech.2013.02.038 Leishmania infantum 2
23535320 10.1016/j.ejmech.2013.02.038 Leishmania amazonensis 2
22795899 10.1016/j.bmc.2012.06.027 Trypanosoma cruzi 2
18378461 10.1016/j.bmc.2008.03.032 Trypanosoma cruzi 1
26638044 10.1016/j.ejmech.2015.11.020 Plasmodium falciparum 1
26638044 10.1016/j.ejmech.2015.11.020 MRC5 1
26638044 10.1016/j.ejmech.2015.11.020 Unchecked 1
23535320 10.1016/j.ejmech.2013.02.038 ADMET 1
31378595 10.1016/j.bmc.2019.07.045 J774.A1 1

Data from ChEMBL 36 via Core Engine