Compound Detail
CHEMBL449569
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CC1=C2C[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(CCNC(=O)CCCCCNC(=O)CCc3ccccc3)[C@H]1[C@H]2C
Basic Information
| ChEMBL ID | CHEMBL449569 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXSKLRIMRZGASN-PDWKYHFVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
712.0
MW (Da)
7.74
ALogP
5
HBA
2
HBD
87.7
PSA (Ų)
0.17
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Molecular identity unknown CHEMBL612546 | EC50 | 8.0 | 8.0 | 10.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Molecular identity unknown | EC50 | = | 10.0 | nM | 8.0 | Inhibition of Hedgehog pathway-dependent oxysterol-induced mouse C3 H10T1/2 cell... | 18842035 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18842035 | 10.1021/jm8008508 | Molecular identity unknown | 1 |
Data from ChEMBL 36 via Core Engine