Compound Detail
CHEMBL1697724
ESTRADIOL 17B GLUCURONIDE Enter ChEMBL ID:
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C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL1697724 |
| Name | ESTRADIOL 17B GLUCURONIDE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MTKNDAQYHASLID-QXYWQCSFSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
20
Publications
1
Known Names
Molecular Properties
448.5
MW (Da)
1.53
ALogP
7
HBA
5
HBD
136.7
PSA (Ų)
0.47
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.35
IC50 2 meas. best 4.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier organic anion transporter family member 1B1 CHEMBL1697668 | Ki | 5.35 | 5.35 | 4430.0 | 1 |
| ATP-binding cassette sub-family C member 2 CHEMBL2073676 | IC50 | 4.88 | 4.88 | 13300.0 | 1 |
| Multidrug resistance-associated protein 1 CHEMBL3004 | Ki | 4.66 | 4.66 | 22000.0 | 1 |
| ATP-binding cassette sub-family C member 4 CHEMBL1743128 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
| Organic anion transporter 3 CHEMBL2073666 | Ki | 4.45 | 4.45 | 35600.0 | 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 | = | 4430.0 | nM | 5.35 | TP_TRANSPORTER: inhibition of E217betaG uptake in OATP-C-expressing HEK293 cells | 11683238 |
| ATP-binding cassette sub-family C member 2 | IC50 | = | 13300.0 | nM | 4.88 | TP_TRANSPORTER: inhibition of DNP-SG uptake (DNP-SG: 0.05 uM) in membrane vesicl... | 11306690 |
| Multidrug resistance-associated protein 1 | Ki | = | 22000.0 | nM | 4.66 | TP_TRANSPORTER: inhibition of LTC4 uptake in membrane vesicle from MRP1-expressi... | 8621644 |
| ATP-binding cassette sub-family C member 4 | IC50 | = | 30000.0 | nM | 4.52 | TP_TRANSPORTER: inhibition of DHEAS in membrane vesicles from MRP4-expressing Sf... | 12523936 |
| Organic anion transporter 3 | Ki | = | 35600.0 | nM | 4.45 | TP_TRANSPORTER: inhibition of PCG uptake in Oat3-expressing LLC-PK1 cells | 11961115 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20926619 | 10.1124/dmd.110.034298 | Solute carrier organic anion transporter family member 1B3 | 7 |
| 22541068 | 10.1021/jm300212s | Solute carrier organic anion transporter family member 1B1 | 4 |
| 22541068 | 10.1021/jm300212s | Solute carrier organic anion transporter family member 1B3 | 4 |
| 12867490 | 10.1124/dmd.31.8.1016 | Multidrug resistance-associated protein 1 | 3 |
| 11683238 | 10.1023/a:1013077609227 | Solute carrier organic anion transporter family member 1B1 | 3 |
| 28653847 | 10.1021/acs.jmedchem.7b00510 | Cytochrome P450 2C8 | 3 |
| 9281595 | 10.1124/mol.52.3.344 | Multidrug resistance-associated protein 1 | 2 |
| 22587986 | 10.1124/dmd.111.042382 | Solute carrier organic anion transporter family member 1B1 | 2 |
| 14610227 | 10.1124/jpet.103.060194 | Solute carrier organic anion transporter family member 2B1 | 2 |
| 10644759 | 10.1074/jbc.275.4.2905 | ATP-binding cassette sub-family C member 3 | 2 |
| 9765319 | - | Solute carrier organic anion transporter family member 1A1 | 2 |
| 11306690 | 10.1124/mol.59.5.1077 | ATP-binding cassette sub-family C member 2 | 2 |
| 11561088 | - | Solute carrier organic anion transporter family member 1A3 | 2 |
| 15166123 | 10.1210/en.2004-0058 | Solute carrier organic anion transporter family member 1C1 | 2 |
| 8786566 | - | Solute carrier organic anion transporter family member 1A1 | 2 |
| 10220572 | - | ATP-binding cassette sub-family C member 2 | 2 |
| 10779507 | 10.1074/jbc.m001448200 | Solute carrier organic anion transporter family member 1B3 | 2 |
| 12909565 | 10.1152/ajpgi.00424.2002 | ATP-binding cassette sub-family C member 3 | 2 |
| 8621644 | 10.1074/jbc.271.16.9683 | Multidrug resistance-associated protein 1 | 2 |
| 10329726 | 10.1074/jbc.274.21.15181 | ATP-binding cassette sub-family C member 3 | 1 |
Data from ChEMBL 36 via Core Engine