Compound Detail
CHEMBL116734
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CS(=O)(=O)N(c1ccc(-c2sc3cc(O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1)S(C)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL116734 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RSJYPIKEOWEIPQ-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
628.8
MW (Da)
5.10
ALogP
9
HBA
1
HBD
121.3
PSA (Ų)
0.24
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Multidrug resistance-associated protein 1 CHEMBL3004 | IC50 | 6.1 | 6.1 | 800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Multidrug resistance-associated protein 1 | IC50 | = | 800.0 | nM | 6.1 | Inhibition of MRP1-mediated transport of [3H]LTC4 expressed in human HeLa T5 cel... | 19580319 |
| Multidrug resistance-associated protein 1 | IC50 | = | 800.0 | nM | 6.1 | TP_TRANSPORTER: inhibition of LTC4 uptake (LTC4: 0.5 uM) in membrane vesicles fr... | 10612603 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10612603 | 10.1016/s0960-894x(99)00610-1 | HL-60 | 1 |
| 19580319 | 10.1021/jm900688v | Multidrug resistance-associated protein 1 | 1 |
| 10612603 | 10.1016/s0960-894x(99)00610-1 | Multidrug resistance-associated protein 1 | 1 |
Data from ChEMBL 36 via Core Engine