Compound Detail
CHEMBL46003
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O=C(O)CC[C@H](NC(=O)Nc1ccc(COC(=O)Nc2ccc(N(CCCl)CCCl)cc2)cc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL46003 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GDNNRRPADBWKCT-FQEVSTJZSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
555.4
MW (Da)
4.16
ALogP
6
HBA
5
HBD
157.3
PSA (Ų)
0.22
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.34 | 6.34 | 460.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.8 | hr | - |
| T1/2 | 0.1267 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 460.0 | nM | 6.34 | Cytotoxicity was evaluated against LS174T-stCPG2(Q)3-expressing cell clone | 9857097 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9857097 | 10.1021/jm980425k | ADMET | 3 |
| 12699387 | 10.1021/jm020462i | Carboxypeptidase G2 | 2 |
| 9857097 | 10.1021/jm980425k | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine