Compound Detail
CHEMBL3038248
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C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O[C@@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)c(CCC(=O)O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]3O)c2C)NC1=O
Basic Information
| ChEMBL ID | CHEMBL3038248 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SCJLWMXOOYZBTH-VVYCZZSLSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
936.9
MW (Da)
-0.77
ALogP
16
HBA
12
HBD
356.8
PSA (Ų)
0.09
QED
3
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-binding cassette sub-family C member 2 CHEMBL2073676 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| ATP-binding cassette sub-family C member 2 CHEMBL5748 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Multidrug resistance-associated protein 1 CHEMBL3004 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-binding cassette sub-family C member 2 | IC50 | = | 100.0 | nM | 7.0 | TP_TRANSPORTER: inhibition of LTC4 uptake (LTC4: 0.05 uM) in bile canalicular me... | 9355767 |
| ATP-binding cassette sub-family C member 2 | IC50 | = | 400.0 | nM | 6.4 | TP_TRANSPORTER: inhibition of LTC4 uptake (LTC4: 0.05 uM) in HepG2 cells | 9355767 |
| Multidrug resistance-associated protein 1 | IC50 | = | 750.0 | nM | 6.12 | TP_TRANSPORTER: inhibition of LTC4 uptake (LTC4: 0.05 uM) in membrane vesicle fr... | 9355767 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9355767 | 10.1042/bj3270305 | ATP-binding cassette sub-family C member 2 | 3 |
| 10421658 | 10.1002/hep.510300220 | ATP-binding cassette sub-family C member 2 | 2 |
| 9355767 | 10.1042/bj3270305 | Multidrug resistance-associated protein 1 | 2 |
| 11134001 | 10.1074/jbc.m004968200 | Solute carrier organic anion transporter family member 1B1 | 1 |
| 1430236 | 10.1172/jci116098 | ATP-binding cassette sub-family C member 2 | 1 |
| 11134001 | 10.1074/jbc.m004968200 | Solute carrier organic anion transporter family member 1B3 | 1 |
Data from ChEMBL 36 via Core Engine