Compound Detail
CHEMBL5552957
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
COc1cc(F)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)Nc1ccc(F)c(S(F)(F)(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL5552957 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CDRWWKJURUZOFS-QTZMEVOHSA-N |
6
Targets
8
Activities
2
Assay Types
3
PK Parameters
10
Publications
0
Known Names
Molecular Properties
682.6
MW (Da)
7.83
ALogP
5
HBA
3
HBD
114.0
PSA (Ų)
0.23
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.96
EC50 2 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Relaxin receptor 1 CHEMBL1293316 | EC50 | 5.4 | 5.4 | 3981.1 | 1 |
| Relaxin receptor 1 CHEMBL4739859 | EC50 | 5.1 | 5.1 | 7943.3 | 1 |
| THP-1 CHEMBL614245 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.47 | 4.47 | 34000.0 | 1 |
| Bile salt export pump CHEMBL6020 | IC50 | 4.01 | 4.01 | 97000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 14.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Fu | 0.0013 | - | Rattus norvegicus |
| T1/2 | 2.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Relaxin receptor 1 | EC50 | = | 3981.07 | nM | 5.4 | Agonist activity at human RXFP1 expressed in T-Rex-CHO-K1 cells assessed as stim... | 38502780 |
| Relaxin receptor 1 | EC50 | = | 7943.28 | nM | 5.1 | Agonist activity at rat RXFP1 expressed in T-Rex-CHO-K1 cells assessed as stimul... | 38502780 |
| THP-1 | IC50 | = | 11000.0 | nM | 4.96 | Cytotoxicity against human THP-1 cells assessed as reduction of cell viability i... | 38502780 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 33000.0 | nM | 4.48 | Inhibition of human ERG by automated electrophysiology recording | 38502780 |
| HepG2 | IC50 | = | 34000.0 | nM | 4.47 | Cytotoxicity against human HepG2 cells cultured as C3a spheroids assessed as red... | 38502780 |
| Bile salt export pump | IC50 | = | 97000.0 | nM | 4.01 | Inhibition of BSEP (unknown origin) by membrane vesicle assay | 38502780 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38502780 | 10.1021/acs.jmedchem.3c02183 | ADMET | 9 |
| 38502780 | 10.1021/acs.jmedchem.3c02183 | Relaxin receptor 1 | 6 |
| 38502780 | 10.1021/acs.jmedchem.3c02183 | HepG2 | 3 |
| 38502780 | 10.1021/acs.jmedchem.3c02183 | No relevant target | 2 |
| 38502780 | 10.1021/acs.jmedchem.3c02183 | THP-1 | 1 |
| 38502780 | 10.1021/acs.jmedchem.3c02183 | Bile salt export pump | 1 |
| 38502780 | 10.1021/acs.jmedchem.3c02183 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 38502780 | 10.1021/acs.jmedchem.3c02183 | Sodium channel protein type 5 subunit alpha | 1 |
| 38502780 | 10.1021/acs.jmedchem.3c02183 | A-type voltage-gated potassium channel KCND3 | 1 |
| 38502780 | 10.1021/acs.jmedchem.3c02183 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine