Compound Detail
CHEMBL2074599
E3040 GLUCURONIDE Enter ChEMBL ID:
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CNc1nc2c(Cc3cccnc3)c(C)c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(C)c2s1
Basic Information
| ChEMBL ID | CHEMBL2074599 |
| Name | E3040 GLUCURONIDE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJBKVKVYNJTHJS-DQSYDGHTSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
475.5
MW (Da)
1.21
ALogP
10
HBA
5
HBD
154.3
PSA (Ų)
0.35
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-binding cassette sub-family C member 3 CHEMBL2073682 | Ki | 5.58 | 5.58 | 2600.0 | 1 |
| ATP-binding cassette sub-family C member 2 CHEMBL2073676 | Ki | 5.42 | 5.42 | 3840.0 | 1 |
| Multidrug resistance associated protein CHEMBL2073669 | Ki | 5.25 | 5.25 | 5600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-binding cassette sub-family C member 3 | Ki | = | 2600.0 | nM | 5.58 | TP_TRANSPORTER: inhibition of E217betaG uptake in membrane vesicle from MRP3-exp... | 11837698 |
| ATP-binding cassette sub-family C member 2 | Ki | = | 3840.0 | nM | 5.42 | TP_TRANSPORTER: inhibition of DNP-SG uptake in bile canalicular membrane vesicle... | 9262353 |
| Multidrug resistance associated protein | Ki | = | 5600.0 | nM | 5.25 | TP_TRANSPORTER: inhibition of E217betaG uptake in membrane vesicle from MRP3-exp... | 11837698 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10329726 | 10.1074/jbc.274.21.15181 | ATP-binding cassette sub-family C member 3 | 2 |
| 11837698 | 10.1023/a:1013699130991 | ATP-binding cassette sub-family C member 3 | 2 |
| 11837698 | 10.1023/a:1013699130991 | Multidrug resistance associated protein | 2 |
| 12682043 | 10.1074/jbc.m212399200 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| 9262353 | - | ATP-binding cassette sub-family C member 2 | 2 |
| 10330006 | 10.1152/ajpgi.1999.276.5.g1153 | ATP-binding cassette sub-family C member 2 | 1 |
Data from ChEMBL 36 via Core Engine