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Compound Detail

CHEMBL396976

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COc1cc(C)cc2c1C(=O)C1OC1(c1c(C)cc3c(c1OC)C(=O)C1OC1C3=O)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL396976
Phase Preclinical
Structure Type MOL
InChI Key CMIBCIHGEZKFSR-UHFFFAOYSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

434.4
MW (Da)
2.14
ALogP
8
HBA
0
HBD
111.8
PSA (Ų)
0.68
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 C24H18O8
MW 434.40
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 1.41

Activity Summary

IC50 11 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-375
CHEMBL613859
 IC50 7.52 7.52 30.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.05 7.025 90.0 2
Leishmania amazonensis
CHEMBL612877
 IC50 6.75 6.75 180.0 1
HEp-2
CHEMBL614735
 IC50 6.7 6.69 200.0 2
Leishmania donovani
CHEMBL367
 IC50 4.68 4.68 20700.0 2
PBMC
CHEMBL613107
 IC50 4.01 4.01 98250.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-375 IC50 = 30.0 nM 7.52 Cytotoxicity against human A375 cells after 24 hrs by MTT assay 17400463
A-375 IC50 = 30.0 nM 7.52 Cytotoxicity against human A375 cells 20615584
NON-PROTEIN TARGET IC50 = 90.0 nM 7.05 Cytotoxicity against mouse EAC cells after 24 hrs by MTT assay 17400463
NON-PROTEIN TARGET IC50 = 100.0 nM 7.0 Cytotoxicity against mouse EAC cells 20615584
Leishmania amazonensis IC50 = 180.0 nM 6.75 Antileishmanial activity against Leishmania amazonensis intracellular amastigote... 37257213
HEp-2 IC50 = 200.0 nM 6.7 Cytotoxicity against human Hep2 cells 20615584
HEp-2 IC50 = 210.0 nM 6.68 Cytotoxicity against human Hep2 cells after 24 hrs by MTT assay 17400463
Leishmania donovani IC50 = 20700.0 nM 4.68 Antileishmanial activity against Leishmania donovani intracellular amastigotes a... 37257213
Leishmania donovani IC50 = 20700.0 nM 4.68 Antileishmanial activity against Leishmania donovani promastigotes assessed as p... 37257213
PBMC IC50 = 98250.0 nM 4.01 Cytotoxicity against human PBMCs after 24 hrs by MTT assay 17400463
PBMC IC50 = 98300.0 nM 4.01 Cytotoxicity against human PBMC 20615584

Literature References

PubMed DOI Target Context # Activities
37257213 10.1016/j.ejmech.2023.115471 Leishmania donovani 2
17400463 10.1016/j.bmc.2007.03.050 NON-PROTEIN TARGET 1
17400463 10.1016/j.bmc.2007.03.050 A-375 1
17400463 10.1016/j.bmc.2007.03.050 HEp-2 1
17400463 10.1016/j.bmc.2007.03.050 PBMC 1
20615584 10.1016/j.ejmech.2010.06.021 A-375 1
20615584 10.1016/j.ejmech.2010.06.021 HEp-2 1
20615584 10.1016/j.ejmech.2010.06.021 PBMC 1
20615584 10.1016/j.ejmech.2010.06.021 NON-PROTEIN TARGET 1
37257213 10.1016/j.ejmech.2023.115471 Leishmania amazonensis 1

Data from ChEMBL 36 via Core Engine