Compound Detail
CHEMBL3731113
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O=C(NCC1CCNCC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
Basic Information
| ChEMBL ID | CHEMBL3731113 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ASMQLNRUXGADMB-IYWMVGAKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
458.4
MW (Da)
3.33
ALogP
3
HBA
3
HBD
70.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| N-formyl peptide receptor 2 CHEMBL4227 | EC50 | 9.09 | 9.09 | 0.8 | 1 |
| N-formyl peptide receptor 3 CHEMBL5646 | EC50 | 5.58 | 5.58 | 2600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| N-formyl peptide receptor 2 | EC50 | = | 0.82 | nM | 9.09 | Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-... | - |
| N-formyl peptide receptor 3 | EC50 | = | 2600.0 | nM | 5.58 | Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells c... | - |
Data from ChEMBL 36 via Core Engine