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Compound Detail

CHEMBL1328088

LEOIDIN
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COC(=O)c1c(C)c2c(c(C)c1O)OC(=O)c1c(C)c(Cl)c(O)c(Cl)c1O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1328088
Name LEOIDIN
Phase Preclinical
Structure Type MOL
InChI Key RCLFRVZNHRFQGE-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
2
HBD
102.3
PSA (Ų)
0.53
QED
0
Ro5 Violations
1
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 1.36

Activity Summary

IC50 2 meas. best 6.84
Ki 2 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Solute carrier organic anion transporter family member 1B1
CHEMBL1697668
 Ki 7.1 7.1 80.0 1
Solute carrier organic anion transporter family member 1B1
CHEMBL1697668
 IC50 6.84 6.84 144.5 1
Solute carrier organic anion transporter family member 1B3
CHEMBL1743121
 Ki 5.74 5.74 1840.0 1
Solute carrier organic anion transporter family member 1B3
CHEMBL1743121
 IC50 5.62 5.62 2398.8 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 = 80.0 nM 7.1 Ki values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells 23571415
Solute carrier organic anion transporter family member 1B1 IC50 = 144.54 nM 6.84 pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO ce... 23571415
Solute carrier organic anion transporter family member 1B3 Ki = 1840.0 nM 5.74 Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells 23571415
Solute carrier organic anion transporter family member 1B3 IC50 = 2398.83 nM 5.62 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