Compound Detail
CHEMBL3623630
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COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCCN3CCOCC3)c2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL3623630 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZDBWLRLGUBSLPG-FDHYQTMZSA-N |
7
Targets
19
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
803.0
MW (Da)
7.40
ALogP
11
HBA
0
HBD
114.5
PSA (Ų)
0.12
QED
3
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 9 meas. best 8.22
IC50 6 meas. best 7.1
Kd 4 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peptidyl-prolyl cis-trans isomerase FKBP5 CHEMBL2052031 | Kd | 8.22 | 8.22 | 6.0 | 1 |
| Peptidyl-prolyl cis-trans isomerase FKBP5 CHEMBL2052031 | Ki | 8.22 | 8.22 | 6.0 | 3 |
| Peptidyl-prolyl cis-trans isomerase FKBP1B CHEMBL2430 | Kd | 7.41 | 7.41 | 38.9 | 1 |
| Peptidyl-prolyl cis-trans isomerase FKBP1B CHEMBL2430 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A CHEMBL1902 | Kd | 6.93 | 6.93 | 116.4 | 1 |
| Peptidyl-prolyl cis-trans isomerase FKBP5 CHEMBL2052031 | IC50 | 6.71 | 6.51 | 195.5 | 2 |
| Sigma intracellular receptor 2 CHEMBL4105907 | Ki | 6.65 | 6.65 | 226.0 | 1 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A CHEMBL1902 | IC50 | 6.11 | 6.035 | 771.0 | 2 |
| Peptidyl-prolyl cis-trans isomerase FKBP2 CHEMBL4105949 | Kd | 5.98 | 5.98 | 1053.0 | 1 |
| Peptidyl-prolyl cis-trans isomerase FKBP4 CHEMBL4050 | IC50 | 5.85 | 5.85 | 1409.0 | 1 |
| Histamine H4 receptor CHEMBL3759 | Ki | 5.47 | 5.47 | 3382.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5303300 | U2OS | 304 |
| - | 10.6019/CHEMBL5303300 | Fibroblast | 304 |
| - | 10.6019/CHEMBL5303300 | HEK-293T | 304 |
| - | 10.6019/CHEMBL5303304 | U2OS | 6 |
| - | 10.6019/CHEMBL5303304 | HEK-293T | 6 |
| - | 10.6019/CHEMBL5058648 | Peptidyl-prolyl cis-trans isomerase FKBP5 | 3 |
| - | 10.6019/CHEMBL5058648 | Peptidyl-prolyl cis-trans isomerase FKBP1A | 3 |
| - | 10.6019/CHEMBL5058648 | 5-hydroxytryptamine receptor 2C | 3 |
| - | 10.6019/CHEMBL5303304 | Fibroblast | 3 |
| - | 10.6019/CHEMBL5058648 | Histamine H4 receptor | 3 |
| - | 10.6019/CHEMBL5058648 | Sigma intracellular receptor 2 | 3 |
| - | 10.6019/CHEMBL5058648 | D(2) dopamine receptor | 3 |
| - | 10.6019/CHEMBL5058648 | GABA-A receptor; anion channel | 2 |
| - | 10.6019/CHEMBL5058648 | Peptidyl-prolyl cis-trans isomerase FKBP1B | 2 |
| - | 10.6019/CHEMBL5058648 | Peptidyl-prolyl cis-trans isomerase FKBP4 | 2 |
| - | 10.6019/CHEMBL5058648 | 5-hydroxytryptamine receptor 1D | 1 |
| - | 10.6019/CHEMBL5665443 | Uracil-DNA glycosylase | 1 |
| - | 10.6019/CHEMBL5058648 | 5-hydroxytryptamine receptor 2A | 1 |
| - | 10.6019/CHEMBL5058648 | 5-hydroxytryptamine receptor 1E | 1 |
| - | 10.6019/CHEMBL5058648 | Peptidyl-prolyl cis-trans isomerase FKBP2 | 1 |
Data from ChEMBL 36 via Core Engine