Compound Detail
CHEMBL414640
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CSC[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC[C@H]1C(=O)NC(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL414640 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJBBLOIWMSYVCQ-VZTVMPNDSA-N |
5
Targets
16
Activities
3
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
667.9
MW (Da)
2.37
ALogP
9
HBA
4
HBD
150.0
PSA (Ų)
0.22
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 13 meas. best 9.24
Ki 2 meas. best 9.13
IC50 1 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MT4 CHEMBL388 | EC50 | 9.24 | 9.24 | 0.6 | 1 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 9.13 | 9.13 | 0.7 | 1 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 8.19 | 8.19 | 6.5 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.7 | 7.0082 | 20.0 | 11 |
| CEM-SS CHEMBL614548 | EC50 | 7.4 | 7.4 | 40.0 | 1 |
| Plasmepsin II CHEMBL4414 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18426195 | 10.1021/jm701555p | Human immunodeficiency virus 1 | 11 |
| 29852069 | 10.1021/acs.jmedchem.7b01709 | Human immunodeficiency virus 1 | 3 |
| 36096342 | 10.1016/j.bmcl.2022.128983 | Human immunodeficiency virus type 1 protease | 2 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| 17537628 | 10.1016/j.bmcl.2007.05.039 | Unchecked | 2 |
| 11430019 | 10.1021/np0003995 | ADMET | 1 |
| 29852069 | 10.1021/acs.jmedchem.7b01709 | Protease | 1 |
| 18426195 | 10.1021/jm701555p | Unchecked | 1 |
| 18426195 | 10.1021/jm701555p | MT4 | 1 |
| 18426195 | 10.1021/jm701555p | Protease | 1 |
| 10206539 | 10.1016/s0960-894x(99)00089-x | Human immunodeficiency virus type 1 protease | 1 |
| 11430019 | 10.1021/np0003995 | Human immunodeficiency virus 1 | 1 |
| 17537628 | 10.1016/j.bmcl.2007.05.039 | MT4 | 1 |
| 17537628 | 10.1016/j.bmcl.2007.05.039 | Human immunodeficiency virus 1 | 1 |
| 17400453 | 10.1016/j.bmcl.2007.03.052 | Plasmepsin II | 1 |
| 10206539 | 10.1016/s0960-894x(99)00089-x | CEM-SS | 1 |
| 10206539 | 10.1016/s0960-894x(99)00089-x | MT4 | 1 |
Data from ChEMBL 36 via Core Engine