Compound Detail
CHEMBL3753400
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C[C@H]1[C@H](C)CC[C@]2(C(=O)NO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
Basic Information
| ChEMBL ID | CHEMBL3753400 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXMDXBIXLLHEFM-GPOJBZKASA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
471.7
MW (Da)
6.51
ALogP
3
HBA
3
HBD
69.6
PSA (Ų)
0.23
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 8 meas. best 5.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | EC50 | 5.34 | 5.34 | 4600.0 | 1 |
| ADMET CHEMBL612558 | EC50 | 5.26 | 5.26 | 5500.0 | 1 |
| A549 CHEMBL392 | EC50 | 5.17 | 5.17 | 6700.0 | 1 |
| HT-29 CHEMBL384 | EC50 | 5.12 | 5.12 | 7500.0 | 1 |
| Hypoxia-inducible factor prolyl hydroxylase CHEMBL3831261 | EC50 | 5.11 | 5.11 | 7700.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.03 | 5.03 | 9400.0 | 1 |
| MCF7 CHEMBL387 | EC50 | 4.88 | 4.88 | 13100.0 | 1 |
| FaDu CHEMBL612250 | EC50 | 4.74 | 4.74 | 18100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | EC50 | = | 4600.0 | nM | 5.34 | Cytotoxicity against human A2780 cells after 96 hrs by SRB assay | 26750249 |
| ADMET | EC50 | = | 5500.0 | nM | 5.26 | Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay | 26750249 |
| A549 | EC50 | = | 6700.0 | nM | 5.17 | Cytotoxicity against human A549 cells after 96 hrs by SRB assay | 26750249 |
| HT-29 | EC50 | = | 7500.0 | nM | 5.12 | Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay | 26750249 |
| Hypoxia-inducible factor prolyl hydroxylase | EC50 | = | 7700.0 | nM | 5.11 | Inhibition of PHD (unknown origin) expressed in mouse NIH/3T3 cells harboring HR... | 30350996 |
| NON-PROTEIN TARGET | EC50 | = | 9400.0 | nM | 5.03 | Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay | 26750249 |
| MCF7 | EC50 | = | 13100.0 | nM | 4.88 | Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay | 26750249 |
| FaDu | EC50 | = | 18100.0 | nM | 4.74 | Cytotoxicity against human FADU cells after 96 hrs by SRB assay | 26750249 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30350996 | 10.1021/acs.jnatprod.8b00514 | Hypoxia-inducible factor prolyl hydroxylase | 2 |
| 26750249 | 10.1016/j.bmcl.2015.12.064 | NON-PROTEIN TARGET | 1 |
| 26750249 | 10.1016/j.bmcl.2015.12.064 | A549 | 1 |
| 26750249 | 10.1016/j.bmcl.2015.12.064 | A2780 | 1 |
| 26750249 | 10.1016/j.bmcl.2015.12.064 | FaDu | 1 |
| 26750249 | 10.1016/j.bmcl.2015.12.064 | HT-29 | 1 |
| 26750249 | 10.1016/j.bmcl.2015.12.064 | MCF7 | 1 |
| 26750249 | 10.1016/j.bmcl.2015.12.064 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine