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Compound Detail

CHEMBL214738

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O=c1cc(-c2ccc(OCCOCCOCCOCCOc3ccc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc3)cc2)oc2cc(O)cc(O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL214738
Phase Preclinical
Structure Type MOL
InChI Key VEVFLFVBUYKEOX-UHFFFAOYSA-N
5
Targets
14
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

698.7
MW (Da)
5.56
ALogP
13
HBA
4
HBD
187.5
PSA (Ų)
0.09
QED
3
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H34O13
MW 698.68
Aromatic Rings 6
Heavy Atoms 51
NP-Likeness 0.30

Activity Summary

IC50 11 meas. best 9.44
EC50 3 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-435
CHEMBL614697
 IC50 9.44 8.9 0.4 2
P388/ADR
CHEMBL614218
 IC50 7.4 7.11 40.0 4
ATP-dependent translocase ABCB1
CHEMBL4302
 EC50 6.05 6.05 900.0 1
MDA-MB-435
CHEMBL614697
 EC50 6.05 6.05 900.0 1
Unchecked
CHEMBL612545
 EC50 6.03 6.03 940.0 1
Leishmania donovani
CHEMBL367
 IC50 5.72 5.41 1900.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-435 IC50 = 0.36 nM 9.44 Reversal of vinblastine resistance in multidrug resistant MDA435/LCC6 cells by M... 17154505
MDA-MB-435 IC50 = 4.4 nM 8.36 Reversal of paclitaxel resistance in multidrug resistant MDA435/LCC6 cells by MT... 17154505
P388/ADR IC50 = 40.0 nM 7.4 Reversal potency of daunorubicin resistance in P388 ADR cells by MTS assay 17154505
P388/ADR IC50 = 60.0 nM 7.22 Reversal potency of DOX resistance in P388 ADR cells by MTS assay 17154505
P388/ADR IC50 = 100.0 nM 7.0 Reversal of daunorubicin resistance in P388 ADR cells by MTS assay at 5 uM 17154505
P388/ADR IC50 = 150.0 nM 6.82 Reversal of DOX resistance in P388 ADR cells by MTS assay at 5 uM 17154505
MDA-MB-435 EC50 = 900.0 nM 6.05 Reversal of paclitaxel resistance in multidrug resistant MDA435/LCC6 cells by MT... 17154505
ATP-dependent translocase ABCB1 EC50 = 900.0 nM 6.05 Negative allosteric modulator activity at P-gp in human LCC6MDR cells overexpres... 37098275
Unchecked EC50 = 940.0 nM 6.03 Effect on modulating pentamidine-resistance of Leishmania enriettii LePentR50 as... 17194831
Leishmania donovani IC50 = 1900.0 nM 5.72 Antimicrobial activity against SSG-resistant Leishmania donovani 39 promastigote... 22989363
Leishmania donovani IC50 = 2200.0 nM 5.66 Antimicrobial activity against wild-type Leishmania donovani AG83 promastigote a... 22989363
Leishmania donovani IC50 = 3100.0 nM 5.51 Antimicrobial activity against pentamidine-resistant Leishmania donovani AG83Pen... 22989363
Leishmania donovani IC50 = 7000.0 nM 5.16 Cytotoxicity against wild-type Leishmania donovani LdAG83 by MTS assay 17194831
Leishmania donovani IC50 = 10000.0 nM 5.0 Cytotoxicity against SSG-resistant Leishmania donovani Ld39 by MTS assay 17194831

Literature References

PubMed DOI Target Context # Activities
17154505 10.1021/jm060593+ MDA-MB-435 11
17194831 10.1128/aac.00998-06 Unchecked 10
17194831 10.1128/aac.00998-06 Leishmania donovani 7
17154505 10.1021/jm060593+ P388/ADR 6
17194831 10.1128/aac.00998-06 Leishmania enriettii 5
17154505 10.1021/jm060593+ ATP-dependent translocase ABCB1 3
22989363 10.1021/jm301172v Leishmania donovani 3
19725578 10.1021/jm900194w ADMET 2
37098275 10.1021/acs.jmedchem.2c02005 ATP-dependent translocase ABCB1 2
17154505 10.1021/jm060593+ P388 1
19725578 10.1021/jm900194w Multidrug resistance-associated protein 1 1
17194831 10.1128/aac.00998-06 ADMET 1
22989363 10.1021/jm301172v RAW264.7 1

Data from ChEMBL 36 via Core Engine