Compound Detail
CHEMBL186779
JERVINE Enter ChEMBL ID:
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CC1=C2C(=O)[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C
Basic Information
| ChEMBL ID | CHEMBL186779 |
| Name | JERVINE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CLEXYFLHGFJONT-DNMILWOZSA-N |
4
Targets
4
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
425.6
MW (Da)
4.18
ALogP
4
HBA
2
HBD
58.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.3
EC50 1 meas. best 6.3
Ki 1 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-8 sterol isomerase ERG2 CHEMBL3224 | Ki | 6.55 | 6.55 | 284.0 | 1 |
| Sonic hedgehog protein CHEMBL5602 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.3 | 6.3 | 500.0 | 1 |
| Chlamydia pneumoniae CHEMBL612694 | IC50 | 4.59 | 4.59 | 25600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-8 sterol isomerase ERG2 | Ki | = | 284.0 | nM | 6.55 | Affinity for ERG2 of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pe... | 16033255 |
| Unchecked | EC50 | = | 500.0 | nM | 6.3 | Inhibition of hedgehog receptor mediated Gli transcription | 20708941 |
| Sonic hedgehog protein | IC50 | = | 500.0 | nM | 6.3 | Inhibition of lipid-modified (octylated) form of SHH expressed in mouse s12 cell... | 19309080 |
| Chlamydia pneumoniae | IC50 | = | 25600.0 | nM | 4.59 | Antichlamydial activity against Chlamydia pneumoniae K7 infected in HL cells aft... | 29043803 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-013-0495-6 | PC-3 | 2 |
| 29043803 | 10.1021/acs.jnatprod.6b01052 | Chlamydia pneumoniae | 2 |
| 16033255 | 10.1021/jm049073+ | 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase | 1 |
| 16033255 | 10.1021/jm049073+ | Sigma non-opioid intracellular receptor 1 | 1 |
| 16033255 | 10.1021/jm049073+ | C-8 sterol isomerase ERG2 | 1 |
| 19309080 | 10.1021/jm801420y | Sonic hedgehog protein | 1 |
| 20708941 | 10.1016/j.bmc.2010.07.038 | Unchecked | 1 |
| 23062825 | 10.1016/j.bmc.2012.09.040 | Acetylcholinesterase | 1 |
| 23062825 | 10.1016/j.bmc.2012.09.040 | Cholinesterase | 1 |
| 29043803 | 10.1021/acs.jnatprod.6b01052 | HL | 1 |
Data from ChEMBL 36 via Core Engine