Compound Detail
CHEMBL12603
RWJ-68157 Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL12603 |
| Name | RWJ-68157 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHBOWUOETHUEOP-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
416.6
MW (Da)
2.11
ALogP
5
HBA
1
HBD
65.1
PSA (Ų)
0.70
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.75
Kd 1 meas. best 6.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 7.75 | 7.705 | 18.0 | 2 |
| Rattus norvegicus CHEMBL376 | Kd | 6.69 | 6.69 | 204.2 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 6.3 | 6.3 | 505.0 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 5.45 | 5.45 | 3536.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 18.0 | nM | 7.75 | Binding affinity for human Alpha-1A adrenergic receptor expressed in COS cell me... | 10843225 |
| Alpha-1A adrenergic receptor | Ki | = | 22.0 | nM | 7.66 | Binding constant measured against Alpha-1A adrenergic receptor in human prostate... | 15664832 |
| Rattus norvegicus | Kd | = | 204.17 | nM | 6.69 | pA2 data of Compound was evaluated for tissue contractions in isolated rat prost... | 10843225 |
| Alpha-1D adrenergic receptor | Ki | = | 505.0 | nM | 6.3 | Binding affinity for human Alpha-1D adrenergic receptor expressed in COS cell me... | 10843225 |
| Alpha-1B adrenergic receptor | Ki | = | 3536.0 | nM | 5.45 | Binding affinity for human Alpha-1B adrenergic receptor expressed in COS cell me... | 10843225 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10843225 | 10.1016/s0960-894x(00)00169-4 | Alpha-1A adrenergic receptor | 1 |
| 10843225 | 10.1016/s0960-894x(00)00169-4 | Alpha-1B adrenergic receptor | 1 |
| 10843225 | 10.1016/s0960-894x(00)00169-4 | Alpha-1D adrenergic receptor | 1 |
| 10843225 | 10.1016/s0960-894x(00)00169-4 | Adrenergic receptors; alpha-1 A & B | 1 |
| 10843225 | 10.1016/s0960-894x(00)00169-4 | Alpha adrenergic receptor (1a and 1d) | 1 |
| 10843225 | 10.1016/s0960-894x(00)00169-4 | Rattus norvegicus | 1 |
| 15664832 | 10.1016/j.bmcl.2004.11.032 | Alpha-1A adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine