Compound Detail
CHEMBL4524071
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C/C=C1\C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
Basic Information
| ChEMBL ID | CHEMBL4524071 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXBQSRWSVIBXNC-DDCDXWDOSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
825.0
MW (Da)
1.18
ALogP
9
HBA
9
HBD
282.4
PSA (Ų)
0.04
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine-threonine protein phosphatase 2A regulatory subunit CHEMBL2669 | IC50 | 9.7 | 9.35 | 0.2 | 2 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 9.38 | 8.95 | 0.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine-threonine protein phosphatase 2A regulatory subunit | IC50 | = | 0.2 | nM | 9.7 | Observed inhibition activity against protein phosphatase 2A (PP2A) | 9379439 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 0.42 | nM | 9.38 | Observed inhibition activity against protein phosphatase 1 (PP1) | 9379439 |
| Serine-threonine protein phosphatase 2A regulatory subunit | IC50 | = | 1.0 | nM | 9.0 | Inhibition activity against protein phosphatase 2A (PP2A), activity taken from l... | 9379439 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 3.0 | nM | 8.52 | Inhibition activity against protein phosphatase 1 (PP1), activity taken from lit... | 9379439 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9379439 | 10.1021/jm960873x | Serine-threonine protein phosphatase 2A regulatory subunit | 2 |
| 9379439 | 10.1021/jm960873x | Tyrosine-protein phosphatase non-receptor type 1 | 2 |
| - | 10.1016/S0960-894X(00)80388-1 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine