Compound Detail
CHEMBL495936
LEUKOTRIEN C4 Enter ChEMBL ID:
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CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O
Basic Information
| ChEMBL ID | CHEMBL495936 |
| Name | LEUKOTRIEN C4 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GWNVDXQDILPJIG-YKRBYRBKSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
625.8
MW (Da)
2.78
ALogP
8
HBA
7
HBD
216.3
PSA (Ų)
0.04
QED
2
Ro5 Violations
25
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.7
Ki 2 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-binding cassette sub-family C member 2 CHEMBL2073676 | IC50 | 6.7 | 6.445 | 200.0 | 2 |
| Multidrug resistance-associated protein 1 CHEMBL3004 | Ki | 6.52 | 6.4 | 300.0 | 2 |
| ATP-binding cassette sub-family C member 2 CHEMBL5748 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-binding cassette sub-family C member 2 | IC50 | = | 200.0 | nM | 6.7 | TP_TRANSPORTER: inhibition of Naf-GlcA uptake (Naf-GlcA: 0.1 uM) in bile canalic... | 7945404 |
| Multidrug resistance-associated protein 1 | Ki | = | 300.0 | nM | 6.52 | TP_TRANSPORTER: inhibition of GSSG uptake in membrane vesicle from MRP1-expressi... | 8670053 |
| Multidrug resistance-associated protein 1 | Ki | = | 530.0 | nM | 6.28 | TP_TRANSPORTER: inhibition of E217betaG uptake in membrane vesicle from MRP1-exp... | 8621644 |
| ATP-binding cassette sub-family C member 2 | IC50 | = | 650.0 | nM | 6.19 | TP_TRANSPORTER: inhibition of E217betaG uptake (E217betaG: 0.055 uM) in membrane... | 11306690 |
| ATP-binding cassette sub-family C member 2 | IC50 | = | 3300.0 | nM | 5.48 | TP_TRANSPORTER: inhibition of PAH uptake (PAH: 0.1uM) in membrane vesicles from ... | 10760098 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12867490 | 10.1124/dmd.31.8.1016 | Multidrug resistance-associated protein 1 | 3 |
| 15537867 | 10.1124/mol.104.007138 | ATP-binding cassette sub-family C member 11 | 2 |
| 19193010 | 10.1021/jm801389m | Multidrug resistance-associated protein 1 | 2 |
| 9281595 | 10.1124/mol.52.3.344 | Multidrug resistance-associated protein 1 | 2 |
| 10220572 | - | ATP-binding cassette sub-family C member 2 | 2 |
| 2172249 | 10.1016/s0021-9258(17)30655-5 | ATP-binding cassette sub-family C member 2 | 1 |
| 12721111 | 10.1038/sj.bjp.0705197 | Multidrug resistance-associated protein 1 | 1 |
| 11159893 | 10.1053/gast.2001.21176 | Solute carrier organic anion transporter family member 1B3 | 1 |
| 24900835 | 10.1021/ml400399f | Uracil nucleotide/cysteinyl leukotriene receptor | 1 |
| 10358072 | 10.1074/jbc.274.24.17159 | Solute carrier organic anion transporter family member 1B1 | 1 |
| 11880368 | 10.1074/jbc.m110918200 | ATP-binding cassette sub-family C member 6 | 1 |
| 9632674 | 10.1074/jbc.273.26.16184 | Solute carrier organic anion transporter family member 1A1 | 1 |
| 10570049 | 10.1124/mol.56.6.1219 | ATP-binding cassette sub-family C member 2 | 1 |
| 10612603 | 10.1016/s0960-894x(99)00610-1 | HL-60 | 1 |
| 10470375 | 10.1016/s0065-2571(98)00015-6 | Multidrug resistance-associated protein 1 | 1 |
| 9822694 | 10.1074/jbc.273.48.32167 | Multidrug resistance-associated protein 1 | 1 |
| 9647783 | 10.1006/bbrc.1998.8887 | Multidrug resistance-associated protein 1 | 1 |
| 8640791 | - | Multidrug resistance-associated protein 1 | 1 |
| 19170519 | 10.1021/jm8013822 | ATP-dependent translocase ABCB1 | 1 |
| 19170519 | 10.1021/jm8013822 | ATP-binding cassette sub-family C member 2 | 1 |
Data from ChEMBL 36 via Core Engine