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Compound Detail

CHEMBL215017

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O=c1cc(-c2ccc(OCCOCCOCCOc3ccc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc3)cc2)oc2cc(O)cc(O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL215017
Phase Preclinical
Structure Type MOL
InChI Key POFOHVCECHFAIU-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

654.6
MW (Da)
5.55
ALogP
12
HBA
4
HBD
178.3
PSA (Ų)
0.11
QED
3
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H30O12
MW 654.62
Aromatic Rings 6
Heavy Atoms 48
NP-Likeness 0.32

Activity Summary

IC50 7 meas. best 9.06
EC50 1 meas. best 5.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-435
CHEMBL614697
 IC50 9.06 8.365 0.9 2
Unchecked
CHEMBL612545
 EC50 5.73 5.73 1850.0 1
Leishmania donovani
CHEMBL367
 IC50 5.57 5.21 2700.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-435 IC50 = 0.87 nM 9.06 Reversal of vinblastine resistance in multidrug resistant MDA435/LCC6 cells by M... 17154505
MDA-MB-435 IC50 = 21.5 nM 7.67 Reversal of paclitaxel resistance in multidrug resistant MDA435/LCC6 cells by MT... 17154505
Unchecked EC50 = 1850.0 nM 5.73 Effect on modulating pentamidine-resistance of Leishmania enriettii LePentR50 as... 17194831
Leishmania donovani IC50 = 2700.0 nM 5.57 Antimicrobial activity against SSG-resistant Leishmania donovani 39 promastigote... 22989363
Leishmania donovani IC50 = 5600.0 nM 5.25 Antimicrobial activity against wild-type Leishmania donovani AG83 promastigote a... 22989363
Leishmania donovani IC50 = 6700.0 nM 5.17 Antimicrobial activity against pentamidine-resistant Leishmania donovani AG83Pen... 22989363
Leishmania donovani IC50 = 8000.0 nM 5.1 Cytotoxicity against wild-type Leishmania donovani LdAG83 by MTS assay 17194831
Leishmania donovani IC50 = 11000.0 nM 4.96 Cytotoxicity against SSG-resistant Leishmania donovani Ld39 by MTS assay 17194831

Literature References

PubMed DOI Target Context # Activities
17194831 10.1128/aac.00998-06 Unchecked 8
17154505 10.1021/jm060593+ MDA-MB-435 5
22989363 10.1021/jm301172v Leishmania donovani 3
17154505 10.1021/jm060593+ P388/ADR 2
17194831 10.1128/aac.00998-06 Leishmania donovani 2
19725578 10.1021/jm900194w ADMET 2
17194831 10.1128/aac.00998-06 Leishmania enriettii 1
19725578 10.1021/jm900194w Multidrug resistance-associated protein 1 1
22989363 10.1021/jm301172v RAW264.7 1

Data from ChEMBL 36 via Core Engine