Compound Detail
CHEMBL261406
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Basic Information
| ChEMBL ID | CHEMBL261406 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJKVPZJVBHWFCQ-BDXSIMOUSA-N |
7
Targets
7
Activities
3
Assay Types
1
PK Parameters
11
Publications
0
Known Names
Molecular Properties
256.4
MW (Da)
4.64
ALogP
1
HBA
1
HBD
20.2
PSA (Ų)
0.72
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.08
EC50 1 meas. best 9.93
Kd 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | EC50 | 9.93 | 9.93 | 0.1 | 1 |
| Sex hormone-binding globulin CHEMBL3305 | Kd | 8.3 | 8.3 | 5.0 | 1 |
| HUVEC CHEMBL613979 | IC50 | 5.08 | 5.08 | 8220.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.66 | 4.66 | 22060.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.66 | 4.66 | 21990.0 | 1 |
| Androgen receptor CHEMBL3072 | IC50 | 4.38 | 4.38 | 41686.9 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 4.38 | 4.38 | 41260.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 2930000000.0 | M-1 | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | EC50 | = | 0.118 | nM | 9.93 | Growth response in cultures of MCF-7 (human breast cancer cell line) cells | 9357533 |
| Sex hormone-binding globulin | Kd | = | 5.012 | nM | 8.3 | Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding gl... | 18330978 |
| HUVEC | IC50 | = | 8220.0 | nM | 5.08 | Antiangiogenic activity against HUVECs by Brdu incorporation assay | 19762246 |
| NON-PROTEIN TARGET | IC50 | = | 22060.0 | nM | 4.66 | Antiproliferative activity against human U87MG cells by Brdu incorporation assay | 19762246 |
| PC-3 | IC50 | = | 21990.0 | nM | 4.66 | Antiproliferative activity against human PC3 cells by Brdu incorporation assay | 19762246 |
| Androgen receptor | IC50 | = | 41686.94 | nM | 4.38 | Inhibitory concentration against recombinant rat androgen receptor expressed in ... | 16134935 |
| MDA-MB-435 | IC50 | = | 41260.0 | nM | 4.38 | Antiproliferative activity against human MDA-MB-435 cells by Brdu incorporation ... | 19762246 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19772289 | 10.1021/jm900921c | 3-keto-steroid reductase/17-beta-hydroxysteroid dehydrogenase 7 | 2 |
| 14561088 | 10.1021/jm030861t | Nuclear receptor subfamily 1 group I member 3 | 1 |
| 9357533 | 10.1021/jm9703294 | Estrogen receptor | 1 |
| 9357533 | 10.1021/jm9703294 | MCF7 | 1 |
| 16134935 | 10.1021/jm050403f | Androgen receptor | 1 |
| 18330978 | 10.1021/jm7011485 | Sex hormone-binding globulin | 1 |
| 19762246 | 10.1016/j.bmc.2009.08.038 | MCF7 | 1 |
| 19762246 | 10.1016/j.bmc.2009.08.038 | NON-PROTEIN TARGET | 1 |
| 19762246 | 10.1016/j.bmc.2009.08.038 | HUVEC | 1 |
| 19762246 | 10.1016/j.bmc.2009.08.038 | MDA-MB-435 | 1 |
| 19762246 | 10.1016/j.bmc.2009.08.038 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine