Compound Detail
CHEMBL3704747
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CC(=O)CC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cc(O)cc(F)c2)C(=O)N2CCCC(N2)C(=O)O[C@H](/C(C)=C/C=C/C(=O)N2CCCCO2)C/C=C/C=C/[C@H](O)[C@H](C)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL3704747 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CFLBTKFHBBDVKC-RROFBZPUSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
868.0
MW (Da)
3.02
ALogP
12
HBA
6
HBD
224.1
PSA (Ų)
0.12
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peptidyl-prolyl cis-trans isomerase A CHEMBL1949 | IC50 | 9.51 | 9.51 | 0.3 | 1 |
| Solute carrier organic anion transporter family member 1B3 CHEMBL1743121 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Solute carrier organic anion transporter family member 1B1 CHEMBL1697668 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
| Bile salt export pump CHEMBL6020 | IC50 | 4.91 | 4.91 | 12300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peptidyl-prolyl cis-trans isomerase A | IC50 | = | 0.31 | nM | 9.51 | Inhibition Assay: The PPlase activity of recombinant CypA or D, produced by thro... | - |
| Solute carrier organic anion transporter family member 1B3 | IC50 | = | 1800.0 | nM | 5.75 | In Vitro Uptake Transporter Assay: To assess the inhibition of the OAT1B1 and OA... | - |
| Solute carrier organic anion transporter family member 1B1 | IC50 | = | 4300.0 | nM | 5.37 | In Vitro Uptake Transporter Assay: To assess the inhibition of the OAT1B1 and OA... | - |
| Bile salt export pump | IC50 | = | 12300.0 | nM | 4.91 | Inhibition Assay: To assess the inhibition of the MRP2, MRP3 and BSEP efflux tra... | - |
Data from ChEMBL 36 via Core Engine