Compound Detail
CHEMBL1269516
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CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL1269516 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UNRVOFRDIGTQBY-CJBAOGIUSA-N |
14
Targets
17
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
560.8
MW (Da)
8.07
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.38
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 17 meas. best 5.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SW-1736 CHEMBL614773 | IC50 | 5.56 | 5.56 | 2740.0 | 1 |
| FaDu CHEMBL612250 | IC50 | 5.26 | 5.26 | 5480.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.21 | 5.21 | 6150.0 | 1 |
| SW480 CHEMBL612544 | IC50 | 5.21 | 5.21 | 6170.0 | 1 |
| 8505C CHEMBL1075387 | IC50 | 5.09 | 5.09 | 8100.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.97 | 4.8833 | 10670.0 | 3 |
| HT-29 CHEMBL384 | IC50 | 4.94 | 4.94 | 11480.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.87 | 4.87 | 13490.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.69 | 4.69 | 20570.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 4.69 | 4.69 | 20320.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.68 | 4.68 | 21020.0 | 1 |
| DLD-1 CHEMBL614285 | IC50 | 4.64 | 4.64 | 22690.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 4.63 | 4.63 | 23580.0 | 1 |
| HCT-8 CHEMBL613510 | IC50 | 4.6 | 4.6 | 25230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine