Compound Detail
CHEMBL2074644
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C[C@H](CCC(=O)NCCS(=O)(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL2074644 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HSNPMXROZIQAQD-FMXWRHKGSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
563.8
MW (Da)
4.25
ALogP
6
HBA
3
HBD
147.1
PSA (Ų)
0.35
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile salt export pump CHEMBL2073674 | IC50 | 5.92 | 5.065 | 1200.0 | 2 |
| ATP-binding cassette sub-family C member 4 CHEMBL1743128 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile salt export pump | IC50 | = | 1200.0 | nM | 5.92 | TP_TRANSPORTER: inhibition of Taurocholate uptake (Taurocholate: 1 uM) in canali... | 11248200 |
| ATP-binding cassette sub-family C member 4 | IC50 | = | 10000.0 | nM | 5.0 | TP_TRANSPORTER: inhibition of E217betaG uptake in membrane vesicles from MRP4-ex... | 12523936 |
| Bile salt export pump | IC50 | = | 61900.0 | nM | 4.21 | TP_TRANSPORTER: inhibition of Taurocholate uptake (Taurocholate: 1 uM) in membra... | 11248200 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10644759 | 10.1074/jbc.275.4.2905 | ATP-binding cassette sub-family C member 3 | 4 |
| 11248200 | 10.1016/s0005-2736(00)00355-2 | ATP-binding cassette sub-family C member 2 | 2 |
| 11981753 | 10.1053/jhep.2002.32667 | Solute carrier organic anion transporter family member 1A1 | 2 |
| 11981753 | 10.1053/jhep.2002.32667 | Solute carrier organic anion transporter family member 1A4 | 2 |
| 12220224 | 10.1042/bj20021081 | Multidrug resistance associated protein | 2 |
| 11248200 | 10.1016/s0005-2736(00)00355-2 | Bile salt export pump | 2 |
| 11837698 | 10.1023/a:1013699130991 | Multidrug resistance associated protein | 1 |
| 10648470 | 10.1016/s0016-5085(00)70224-1 | ATP-binding cassette sub-family C member 2 | 1 |
| 11748225 | 10.1074/jbc.m109081200 | Canalicular multispecific organic anion transporter 1/Solute carrier organic anion transporter family member 1B1 | 1 |
| 9188796 | 10.1016/s0005-2736(97)00003-5 | Multidrug resistance-associated protein 1 | 1 |
| 12920197 | 10.1124/mol.64.3.610 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 1 |
| 10464146 | 10.1016/s0016-5085(99)70463-4 | Solute carrier organic anion transporter family member 1A1 | 1 |
| 12523936 | 10.1042/bj20021886 | ATP-binding cassette sub-family C member 4 | 1 |
| 10464146 | 10.1016/s0016-5085(99)70463-4 | Solute carrier organic anion transporter family member 1A4 | 1 |
Data from ChEMBL 36 via Core Engine