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Compound Detail

CHEMBL1410

NONOXYNOL 9
💊 Approved Drug
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💊 Approved Drug
CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1410
Name NONOXYNOL 9
Phase Approved
Structure Type MOL
InChI Key FBWNMEQMRUMQSO-UHFFFAOYSA-N

Known Names

C-film Col-1492 Delfen Double check Duragel Emko Gygel Gynol 11 Igepal co-630 Nonoxinol 9 Nonoxinolum 9 Nonoxynol 9 +11 more
4
Targets
6
Activities
2
Assay Types
6
PK Parameters
20
Publications
23
Known Names
3
Indications
1
Mechanisms

Molecular Properties

616.8
MW (Da)
4.48
ALogP
10
HBA
1
HBD
103.3
PSA (Ų)
0.11
QED
1
Ro5 Violations
35
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 1982
Availability Discontinued
Chirality Achiral

Routes of Administration

Topical

Flags

Natural Product
USAN Year 1966

Extended Properties

Molecular Formula C33H60O10
MW 616.83
Aromatic Rings 1
Heavy Atoms 43
NP-Likeness -0.07

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Cell membrane disrupting agent DISRUPTING AGENT Cell membrane ✓ ✓

Indications

HIV Infections Pregnancy Hemorrhagic Fever, Ebola

Activity Summary

IC50 4 meas. best 5.64
Ki 2 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Solute carrier organic anion transporter family member 1B1
CHEMBL1697668
 Ki 5.72 5.72 1920.0 1
Plasmodium berghei
CHEMBL612653
 IC50 5.64 5.64 2310.0 1
Solute carrier organic anion transporter family member 1B3
CHEMBL1743121
 Ki 5.54 5.54 2870.0 1
Solute carrier organic anion transporter family member 1B1
CHEMBL1697668
 IC50 5.46 5.46 3467.4 1
Solute carrier organic anion transporter family member 1B3
CHEMBL1743121
 IC50 5.43 5.43 3715.3 1
HepG2
CHEMBL395
 IC50 4.21 4.21 61000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 12.89 ng.hr.mL-1 Oryctolagus cuniculus
Cmax 7.895 nM Oryctolagus cuniculus
Cmax 5.934 nM Oryctolagus cuniculus
T1/2 1.45 hr Oryctolagus cuniculus
T1/2 1.59 hr Oryctolagus cuniculus
Tmax 1.0 hr Oryctolagus cuniculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Solute carrier organic anion transporter family member 1B1 Ki = 1920.0 nM 5.72 Ki values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells 23571415
Plasmodium berghei IC50 = 2310.0 nM 5.64 HARVARD: Inhibition of liver stage Plasmodium berghei infection in HepG2 cells 22586124
Solute carrier organic anion transporter family member 1B3 Ki = 2870.0 nM 5.54 Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells 23571415
Solute carrier organic anion transporter family member 1B1 IC50 = 3467.37 nM 5.46 pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO ce... 23571415
Solute carrier organic anion transporter family member 1B3 IC50 = 3715.35 nM 5.43 pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO ce... 23571415
HepG2 IC50 = 61000.0 nM 4.21 HARVARD: Cytotoxicity in HepG2 cell line 22586124

Literature References

PubMed DOI Target Context # Activities
17765548 10.1016/j.bmc.2007.08.024 Candida albicans 14
26209833 10.1016/j.ejmech.2015.07.021 Oryctolagus cuniculus 7
21130651 10.1016/j.bmcl.2010.11.042 Candida albicans 4
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 3
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 3
16464584 10.1016/j.bmcl.2006.01.078 Spermatozoa 2
19029331 10.1128/aac.01156-08 ADMET 2
26209833 10.1016/j.ejmech.2015.07.021 Unchecked 2
26209833 10.1016/j.ejmech.2015.07.021 Trichomonas vaginalis 2
22846917 10.1016/j.bmcl.2012.06.062 Trichomonas vaginalis 2
24140949 10.1016/j.ejmech.2013.09.007 Unchecked 2
25592712 10.1016/j.bmcl.2014.12.062 Oryctolagus cuniculus 2
17765548 10.1016/j.bmc.2007.08.024 Candida parapsilosis 2
17765548 10.1016/j.bmc.2007.08.024 Pichia kudriavzevii 2
16464584 10.1016/j.bmcl.2006.01.078 Trichomonas vaginalis 2
18061311 10.1016/j.ejmech.2007.10.024 Candida parapsilosis 1
18061311 10.1016/j.ejmech.2007.10.024 Cryptococcus neoformans 1
18061311 10.1016/j.ejmech.2007.10.024 Trichomonas vaginalis 1
18061311 10.1016/j.ejmech.2007.10.024 Aspergillus fumigatus 1
18061311 10.1016/j.ejmech.2007.10.024 Candida albicans 1

Data from ChEMBL 36 via Core Engine