Compound Detail
CHEMBL5206290
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CCC(CC)CN1CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)N4CCN(C)CC4)cc3)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL5206290 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BWNJPAGNUZNVNX-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
617.8
MW (Da)
6.38
ALogP
6
HBA
1
HBD
77.6
PSA (Ų)
0.28
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.45
Kd 1 meas. best 9.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 CHEMBL2955 | Kd | 9.16 | 9.16 | 0.7 | 1 |
| SW620/5-FU CHEMBL5209888 | IC50 | 5.45 | 5.45 | 3560.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.4 | 5.4 | 3960.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.24 | 5.24 | 5740.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 | Kd | = | 0.69 | nM | 9.16 | Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by ... | 36269639 |
| SW620/5-FU | IC50 | = | 3560.0 | nM | 5.45 | Reversal of 5-FU resistance in human SW620/5-FU cells assessed as reduction in c... | 36269639 |
| HCT-116 | IC50 | = | 3960.0 | nM | 5.4 | Reversal of 5-FU resistance in human HCT-116 cells overexpressing DPD assessed a... | 36269639 |
| HT-29 | IC50 | = | 5740.0 | nM | 5.24 | Reversal of 5-FU resistance in human HT-29 cells assessed as reduction in cell v... | 36269639 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36269639 | 10.1021/acs.jmedchem.2c00958 | HCT-116 | 2 |
| 36269639 | 10.1021/acs.jmedchem.2c00958 | SW620/5-FU | 2 |
| 36269639 | 10.1021/acs.jmedchem.2c00958 | HT-29 | 2 |
| 36269639 | 10.1021/acs.jmedchem.2c00958 | NCM460 | 2 |
| 36269639 | 10.1021/acs.jmedchem.2c00958 | Sphingosine 1-phosphate receptor 2 | 1 |
| 36269639 | 10.1021/acs.jmedchem.2c00958 | Sphingosine 1-phosphate receptor 1 | 1 |
| 36269639 | 10.1021/acs.jmedchem.2c00958 | Sphingosine 1-phosphate receptor 3 | 1 |
| 36269639 | 10.1021/acs.jmedchem.2c00958 | Sphingosine 1-phosphate receptor 4 | 1 |
| 36269639 | 10.1021/acs.jmedchem.2c00958 | Sphingosine 1-phosphate receptor 5 | 1 |
Data from ChEMBL 36 via Core Engine