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Compound Detail

CHEMBL3542370

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O=C(O)[C@H]1O[C@@H](Oc2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3542370
Phase Preclinical
Structure Type MOL
InChI Key HBLWMMBFOKSEKW-BHWDSYMASA-N
6
Targets
8
Activities
2
Assay Types
1
PK Parameters
14
Publications
0
Known Names

Molecular Properties

462.4
MW (Da)
-0.15
ALogP
11
HBA
7
HBD
207.3
PSA (Ų)
0.27
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H18O12
MW 462.36
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness 1.85

Activity Summary

Ki 6 meas. best 4.93
IC50 2 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 Ki 4.93 4.515 11800.0 2
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 4.7 4.7 20000.0 1
Liver microsome
CHEMBL2367379
 Ki 4.62 4.62 24000.0 1
Solute carrier organic anion transporter family member 2B1
CHEMBL1743124
 Ki 4.59 4.59 25900.0 1
ATP-binding cassette sub-family C member 2
CHEMBL5748
 IC50 4.3 4.3 50000.0 1
Liver microsome
CHEMBL2367428
 Ki 4.11 4.11 78300.0 1

Pharmacokinetic Data

Parameter Value Units Species
Cmax 188.0 nM Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET Ki = 11800.0 nM 4.93 Drug metabolism in human intestinal microsomes assessed as formation of scutella... 22822035
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 20000.0 nM 4.7 Inhibition of human BCRP-mediated methotrexate transport using inside-out membra... 22822035
Liver microsome Ki = 24000.0 nM 4.62 Drug metabolism in human liver microsomes assessed as formation of scutellarein-... 22822035
Solute carrier organic anion transporter family member 2B1 Ki = 25900.0 nM 4.59 Drug uptake assessed as OATP2B1 (unknown origin)-mediated drug transport express... 22822035
ATP-binding cassette sub-family C member 2 IC50 = 50000.0 nM 4.3 Inhibition of human MRP2-mediated estradiol-17beta-D-glucuronide formation using... 22822035
Liver microsome Ki = 78300.0 nM 4.11 Drug metabolism in rat liver microsomes assessed as formation of scutellarein-6,... 22822035
ADMET Ki = 79200.0 nM 4.1 Drug metabolism in rat intestinal microsomes assessed as formation of scutellare... 22822035

Literature References

PubMed DOI Target Context # Activities
22822035 10.1124/dmd.112.047183 ADMET 8
22822035 10.1124/dmd.112.047183 Liver microsome 8
22822035 10.1124/dmd.112.047183 Solute carrier organic anion transporter family member 2B1 7
22822035 10.1124/dmd.112.047183 UDP-glucuronosyltransferase 1A10 4
22822035 10.1124/dmd.112.047183 UDP-glucuronosyltransferase 1A8 3
22822035 10.1124/dmd.112.047183 Homo sapiens 2
22822035 10.1124/dmd.112.047183 ATP-binding cassette sub-family C member 2 2
22822035 10.1124/dmd.112.047183 Broad substrate specificity ATP-binding cassette transporter ABCG2 2
22822035 10.1124/dmd.112.047183 ATP-binding cassette sub-family C member 3 2
22822035 10.1124/dmd.112.047183 Multidrug resistance-associated protein 1 2
22822035 10.1124/dmd.112.047183 ATP-dependent translocase ABCB1 1
22822035 10.1124/dmd.112.047183 Solute carrier organic anion transporter family member 1B1 1
22822035 10.1124/dmd.112.047183 Solute carrier organic anion transporter family member 1B3 1
22822035 10.1124/dmd.112.047183 Solute carrier family 22 member 7 1

Data from ChEMBL 36 via Core Engine