Compound Detail
CHEMBL1201121
HETACILLIN POTASSIUM 💊 Approved Drug
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💊 Approved Drug
CC1(C)S[C@@H]2[C@H](N3C(=O)[C@@H](c4ccccc4)NC3(C)C)C(=O)N2[C@H]1C(=O)[O-].[K+]
Basic Information
| ChEMBL ID | CHEMBL1201121 |
| Name | HETACILLIN POTASSIUM |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | QRSPJBLLJXVPDD-XFAPPKAWSA-M |
| Therapeutic | ✓ Yes |
| Parent Compound | CHEMBL1201116 |
| Active Moiety | CHEMBL174 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
7
Publications
8
Known Names
1
Mechanisms
Molecular Properties
389.5
MW (Da)
1.41
ALogP
5
HBA
2
HBD
90.0
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 1982 |
| Availability | Discontinued |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Penicillin-binding protein inhibitor | INHIBITOR | Penicillin-binding protein | ✓ | ✓ |
Activity Summary
EC50 1 meas. best 5.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor subfamily 1 group I member 2 CHEMBL3401 | EC50 | 5.2 | 5.2 | 6300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor subfamily 1 group I member 2 | EC50 | = | 6300.0 | nM | 5.2 | Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay | 20966043 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20966043 | 10.1124/dmd.110.035105 | Nuclear receptor subfamily 1 group I member 2 | 5 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B1 | 1 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B3 | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine