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Compound Detail

CHEMBL1491099

GANGALEOIDIN
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COC(=O)c1c(OC)cc2c(c1C)Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1491099
Name GANGALEOIDIN
Phase Preclinical
Structure Type MOL
InChI Key RPHAAJGBADUATP-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

413.2
MW (Da)
4.44
ALogP
7
HBA
1
HBD
91.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H14Cl2O7
MW 413.21
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 1.35

Activity Summary

IC50 2 meas. best 6.99
Ki 2 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Solute carrier organic anion transporter family member 1B1
CHEMBL1697668
 Ki 7.22 7.22 60.0 1
Solute carrier organic anion transporter family member 1B1
CHEMBL1697668
 IC50 6.99 6.99 102.3 1
Solute carrier organic anion transporter family member 1B3
CHEMBL1743121
 Ki 5.7 5.7 2020.0 1
Solute carrier organic anion transporter family member 1B3
CHEMBL1743121
 IC50 5.58 5.58 2630.3 1

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 = 60.0 nM 7.22 Ki values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells 23571415
Solute carrier organic anion transporter family member 1B1 IC50 = 102.33 nM 6.99 pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO ce... 23571415
Solute carrier organic anion transporter family member 1B3 Ki = 2020.0 nM 5.7 Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells 23571415
Solute carrier organic anion transporter family member 1B3 IC50 = 2630.27 nM 5.58 pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO ce... 23571415

Literature References

PubMed DOI Target Context # Activities
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 3
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 3

Data from ChEMBL 36 via Core Engine