Compound Detail
CHEMBL3819587
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COc1cc([C@@H](CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12
Basic Information
| ChEMBL ID | CHEMBL3819587 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZDNGJXBUEQNFBQ-GCJKJVERSA-N |
5
Targets
14
Activities
4
Assay Types
2
PK Parameters
20
Publications
0
Known Names
Molecular Properties
550.6
MW (Da)
3.86
ALogP
8
HBA
1
HBD
123.8
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 7.92
IC50 4 meas. best 8.1
Kd 3 meas. best 8.89
Ki 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | Kd | 8.89 | 8.8767 | 1.3 | 3 |
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Keap1/Nrf2 CHEMBL3038498 | EC50 | 7.92 | 7.678 | 12.0 | 5 |
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | EC50 | 5.72 | 5.72 | 1900.0 | 1 |
| Solute carrier organic anion transporter family member 1B1 CHEMBL1697668 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| Bile salt export pump CHEMBL6020 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A CHEMBL241 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 7.0 | % | Rattus norvegicus |
| Ka | 1.1 | 10'6/M/s | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine