Compound Detail
CHEMBL133576
ACID BLUE 129 Enter ChEMBL ID:
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Cc1cc(C)c(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(C)c1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL133576 |
| Name | ACID BLUE 129 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRETZLLHOMHNNB-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1205687 |
| Active Moiety | CHEMBL1205687 |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
436.5
MW (Da)
3.96
ALogP
6
HBA
3
HBD
126.6
PSA (Ų)
0.33
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.0
Kd 1 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 2 CHEMBL2135 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| P2Y purinoceptor 1 CHEMBL4315 | Kd | 5.85 | 5.85 | 1400.0 | 1 |
| P2Y purinoceptor 1 CHEMBL4315 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 2 | IC50 | = | 1000.0 | nM | 6.0 | Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte... | 21207957 |
| P2Y purinoceptor 1 | Kd | = | 1400.0 | nM | 5.85 | Dissociative constant at P2Y purinoceptor 1 (P2Y1) from guinea pig taenia coli | 12213051 |
| P2Y purinoceptor 1 | IC50 | = | 3000.0 | nM | 5.52 | The compound was evaluated for antagonistic activity at P2Y purinoceptor 1 (P2Y1... | 12213051 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12213051 | 10.1021/jm020046y | P2Y purinoceptor 1 | 2 |
| 19463000 | 10.1021/jm9003297 | P2Y purinoceptor 12 | 2 |
| 12213051 | 10.1021/jm020046y | P2X purinoceptor 1 | 1 |
| 21207957 | 10.1021/jm1012193 | P2X purinoceptor 2 | 1 |
| 21207957 | 10.1021/jm1012193 | P2X purinoceptor 4 | 1 |
| 27522579 | 10.1016/j.bmc.2016.07.027 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine