Compound Detail
CHEMBL197500
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COC(=O)N[C@H](C(=O)NN(Cc1ccc(Br)cc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL197500 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTIFBCHFPVQSEH-UNMGZEBXSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
681.6
MW (Da)
3.80
ALogP
7
HBA
5
HBD
140.2
PSA (Ų)
0.19
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.1
Ki 2 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 8.62 | 8.62 | 2.4 | 2 |
| MT4 CHEMBL388 | EC50 | 6.1 | 6.0367 | 800.0 | 3 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 2.4 | nM | 8.62 | Inhibitory activity against HIV1 protease expressed in Escherichia coli in a flu... | 16335934 |
| Human immunodeficiency virus type 1 protease | Ki | = | 2.4 | nM | 8.62 | Inhibition of HIV1 protease | 16509598 |
| MT4 | EC50 | = | 800.0 | nM | 6.1 | Antiviral activity against mutant HIV1 (V32I, M46I, A71V, V82A) infected MT4 cel... | 16335934 |
| MT4 | EC50 | = | 900.0 | nM | 6.05 | Antiviral activity against mutant HIV1 (V32I, M46I, V82A) infected MT4 cells by ... | 16335934 |
| MT4 | EC50 | = | 1100.0 | nM | 5.96 | Antiviral activity against HIV1 infected MT4 cells by colorimetric XTT assay | 16335934 |
| Human immunodeficiency virus 1 | EC50 | = | 1100.0 | nM | 5.96 | Antiviral activity against HIV1 in MT4 cells | 16509598 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16335934 | 10.1021/jm050790t | MT4 | 3 |
| 16335934 | 10.1021/jm050790t | Human immunodeficiency virus type 1 protease | 1 |
| 16335934 | 10.1021/jm050790t | Caco-2 | 1 |
| 16335934 | 10.1021/jm050790t | Homo sapiens | 1 |
| 16509598 | 10.1021/jm051239z | Human immunodeficiency virus type 1 protease | 1 |
| 16509598 | 10.1021/jm051239z | Human immunodeficiency virus 1 | 1 |
| 16509598 | 10.1021/jm051239z | MT4 | 1 |
| 19961222 | 10.1021/jm901165g | Protease | 1 |
| 19961222 | 10.1021/jm901165g | Human immunodeficiency virus 1 | 1 |
| 19961222 | 10.1021/jm901165g | MT4 | 1 |
Data from ChEMBL 36 via Core Engine