Compound Detail
CHEMBL4438964
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
Clc1ccccc1CN1CCC(CNCc2cccc(-c3ccccc3)c2)CC1.O=C(O)/C=C/C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4438964 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ULDICFKROAUEGV-WLHGVMLRSA-N |
| Parent Compound | CHEMBL4596188 |
| Active Moiety | CHEMBL4596188 |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
405.0
MW (Da)
6.01
ALogP
2
HBA
1
HBD
15.3
PSA (Ų)
0.52
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 CHEMBL2107 | IC50 | 6.3 | 6.0 | 501.2 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 | IC50 | = | 501.19 | nM | 6.3 | Displacement of [125I]-CXCL12 from human CXCR4 receptor expressed in HEK293T cel... | 30476826 |
| C-X-C chemokine receptor type 4 | IC50 | = | 630.96 | nM | 6.2 | Displacement of CXCL12-red from human NLuc-tagged CXCR4 receptor expressed in HE... | 30476826 |
| C-X-C chemokine receptor type 4 | IC50 | = | 1258.93 | nM | 5.9 | Antagonist activity at human DEF3-fused CXCR4 receptor expressed in HEK293T cell... | 30476826 |
| C-X-C chemokine receptor type 4 | IC50 | = | 2511.89 | nM | 5.6 | Antagonist activity at human DEF3-RLuc fused CXCR4 receptor expressed in HEK293T... | 30476826 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30476826 | 10.1016/j.ejmech.2018.10.060 | C-X-C chemokine receptor type 4 | 10 |
Data from ChEMBL 36 via Core Engine