Compound Detail
CHEMBL3137848
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](CCC=C(c5cc(Cl)c(O)c(C(=O)NCC(=O)O)c5)c5cc(Cl)c(O)c(C(=O)NCC(=O)O)c5)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL3137848 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BIGCFRKTVFGWBA-SFYMYBGDSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
882.0
MW (Da)
10.98
ALogP
6
HBA
6
HBD
173.3
PSA (Ų)
0.10
QED
3
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.47
IC50 2 meas. best 6.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.47 | 5.47 | 3400.0 | 1 |
| CEM-SS CHEMBL614548 | EC50 | 5.46 | 5.46 | 3440.0 | 1 |
| C-C chemokine receptor type 1 CHEMBL2413 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| MT4 CHEMBL388 | EC50 | 4.29 | 4.265 | 50800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 370.0 | nM | 6.43 | Compound was evaluated for the inhibition of RANTES-induced migration of human m... | 11140734 |
| Unchecked | EC50 | = | 3400.0 | nM | 5.47 | In vitro inhibition of cytopathic effect was determined against HIV-1 RF in CEM-... | 11262081 |
| CEM-SS | EC50 | = | 3440.0 | nM | 5.46 | Tested for inhibition of cytopathic effect of HIV-1RF in CEM-SS cells | 11086716 |
| C-C chemokine receptor type 1 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of RANTES-induced migration of human embryonic kidney (CCR1/HEK) cell... | 11140734 |
| MT4 | EC50 | = | 50800.0 | nM | 4.29 | Tested for inhibition of cytopathic effect of HIV-1 IIIB in MT-4 cells | 11086716 |
| MT4 | EC50 | = | 57600.0 | nM | 4.24 | In vitro inhibition of cytopathic effect was determined against HIV-1 IIIB in MT... | 11262081 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11086716 | 10.1016/s0960-894x(00)00515-1 | MT4 | 3 |
| 11262081 | 10.1021/jm000290u | MT4 | 2 |
| 11086716 | 10.1016/s0960-894x(00)00515-1 | CEM-SS | 2 |
| 11262081 | 10.1021/jm000290u | Unchecked | 1 |
| 11262081 | 10.1021/jm000290u | T-cell surface glycoprotein CD4 | 1 |
| 11262081 | 10.1021/jm000290u | CEM-SS | 1 |
| 11140734 | 10.1016/s0960-894x(00)00601-6 | ADMET | 1 |
| 11140734 | 10.1016/s0960-894x(00)00601-6 | C-C chemokine receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine