Compound Detail
CHEMBL213947
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N[C@@H](CCC(=O)N[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL213947 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FXEUKVKGTKDDIQ-VHSXEESVSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
473.4
MW (Da)
-0.53
ALogP
10
HBA
5
HBD
245.1
PSA (Ų)
0.14
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 4.59
IC50 3 meas. best 5.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 5.08 | 5.08 | 8400.0 | 1 |
| ATP-binding cassette sub-family C member 2 CHEMBL2073676 | IC50 | 4.92 | 4.815 | 12000.0 | 2 |
| ATP-binding cassette sub-family C member 2 CHEMBL2073676 | Ki | 4.59 | 4.525 | 25800.0 | 2 |
| ATP-binding cassette sub-family C member 3 CHEMBL2073682 | Ki | 4.08 | 4.08 | 83800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 8400.0 | nM | 5.08 | Antiproliferative activity against human HL60 cell line | 16821795 |
| ATP-binding cassette sub-family C member 2 | IC50 | = | 12000.0 | nM | 4.92 | TP_TRANSPORTER: inhibition of Naf-GlcA uptake (Naf-GlcA: 0.1 uM) in bile canalic... | 7945404 |
| ATP-binding cassette sub-family C member 2 | IC50 | = | 19300.0 | nM | 4.71 | TP_TRANSPORTER: inhibition of E217betaG uptake (E217betaG: 0.055 uM) in membrane... | 11306690 |
| ATP-binding cassette sub-family C member 2 | Ki | = | 25800.0 | nM | 4.59 | TP_TRANSPORTER: inhibition of Temocaprilat uptake in bile canalicular membrane v... | 9067317 |
| ATP-binding cassette sub-family C member 2 | Ki | = | 34500.0 | nM | 4.46 | TP_TRANSPORTER: inhibition of 5-methyltetrahydrofolate uptake in bile canalicula... | 9756510 |
| ATP-binding cassette sub-family C member 3 | Ki | = | 83800.0 | nM | 4.08 | TP_TRANSPORTER: inhibition of E217betaG uptake in membrane vesicles from Mrp3-ex... | 11837698 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9632674 | 10.1074/jbc.273.26.16184 | Solute carrier organic anion transporter family member 1A1 | 2 |
| 11306690 | 10.1124/mol.59.5.1077 | ATP-binding cassette sub-family C member 2 | 2 |
| 15537867 | 10.1124/mol.104.007138 | ATP-binding cassette sub-family C member 11 | 2 |
| 12682043 | 10.1074/jbc.m212399200 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| 11837698 | 10.1023/a:1013699130991 | ATP-binding cassette sub-family C member 3 | 2 |
| 12527806 | 10.1124/mol.63.2.351 | ATP-binding cassette sub-family C member 10 | 1 |
| 9430713 | 10.1074/jbc.273.3.1684 | ATP-binding cassette sub-family C member 2 | 1 |
| 9756510 | 10.1152/ajpgi.1998.275.4.g789 | ATP-binding cassette sub-family C member 2 | 1 |
| 10987286 | - | Multidrug resistance associated protein | 1 |
| 8640791 | - | Multidrug resistance-associated protein 1 | 1 |
| 10454510 | - | ATP-binding cassette sub-family C member 2 | 1 |
| 10330006 | 10.1152/ajpgi.1999.276.5.g1153 | ATP-binding cassette sub-family C member 2 | 1 |
| 9262353 | - | ATP-binding cassette sub-family C member 2 | 1 |
| 10604957 | - | ATP-binding cassette sub-family C member 2 | 1 |
| 11856762 | 10.1681/asn.v133595 | ATP-binding cassette sub-family C member 4 | 1 |
| 16821795 | 10.1021/jm060022h | HL-60 | 1 |
| 10329726 | 10.1074/jbc.274.21.15181 | ATP-binding cassette sub-family C member 3 | 1 |
| 9188796 | 10.1016/s0005-2736(97)00003-5 | Multidrug resistance-associated protein 1 | 1 |
| 9270020 | - | ATP-binding cassette sub-family C member 2 | 1 |
| 10570049 | 10.1124/mol.56.6.1219 | ATP-binding cassette sub-family C member 2 | 1 |
Data from ChEMBL 36 via Core Engine