Compound Detail
CHEMBL2074650
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Cc1nc(C)c(P2(=O)O[C@H](C)C[C@@H](C)O2)c(-c2cccc([N+](=O)[O-])c2)c1C(=O)OCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL2074650 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PFKHLXIJSNUZDT-KAYWLYCHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
698.8
MW (Da)
6.87
ALogP
10
HBA
0
HBD
124.3
PSA (Ų)
0.08
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 CHEMBL4302 | Ki | 6.68 | 6.68 | 210.0 | 1 |
| ATP-binding cassette sub-family C member 2 CHEMBL5748 | Ki | 5.43 | 5.43 | 3700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 | Ki | = | 210.0 | nM | 6.68 | TP_TRANSPORTER: inhibition of Hydroxydoxorubicin efflux in K562/Adr cells | 10729360 |
| ATP-binding cassette sub-family C member 2 | Ki | = | 3700.0 | nM | 5.43 | TP_TRANSPORTER: inhibition of LTC4 uptake in membrane vesicles from MRP2-express... | 10570049 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10570049 | 10.1124/mol.56.6.1219 | ATP-binding cassette sub-family C member 2 | 2 |
| 11585759 | - | Multidrug resistance associated protein | 1 |
| 9058594 | - | Multidrug resistance-associated protein 1 | 1 |
| 10729360 | 10.1016/s0014-2999(00)00047-9 | ATP-dependent translocase ABCB1 | 1 |
Data from ChEMBL 36 via Core Engine