Compound Detail
CHEMBL1334456
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CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(/CCC=C(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL1334456 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IECPWNUMDGFDKC-UEVMROTKSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
516.7
MW (Da)
5.67
ALogP
5
HBA
3
HBD
104.1
PSA (Ų)
0.25
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.79
IC50 2 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Streptococcus sp. 'group A' CHEMBL612389 | EC50 | 6.79 | 6.79 | 161.0 | 1 |
| Streptokinase A CHEMBL1293228 | EC50 | 6.75 | 6.595 | 177.0 | 2 |
| Streptococcus CHEMBL612313 | EC50 | 6.02 | 6.02 | 947.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.8 | 5.665 | 1600.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Streptococcus sp. 'group A' | EC50 | = | 161.0 | nM | 6.79 | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... | - |
| Streptokinase A | EC50 | = | 177.0 | nM | 6.75 | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... | - |
| Streptokinase A | EC50 | = | 362.0 | nM | 6.44 | PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I... | - |
| Streptococcus | EC50 | = | 947.0 | nM | 6.02 | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... | - |
| Unchecked | IC50 | = | 1600.0 | nM | 5.8 | PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... | - |
| Unchecked | IC50 | = | 2940.0 | nM | 5.53 | PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... | - |
Data from ChEMBL 36 via Core Engine