Compound Detail
CHEMBL444092
MICROCYSTIN-LR Enter ChEMBL ID:
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C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)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 | CHEMBL444092 |
| Name | MICROCYSTIN-LR |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZYZCGGRZINLQBL-GWRQVWKTSA-N |
11
Targets
35
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
995.2
MW (Da)
0.83
ALogP
11
HBA
11
HBD
340.6
PSA (Ų)
0.04
QED
3
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 34 meas. best 11.0
EC50 1 meas. best 4.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein phosphatase PP1-gamma catalytic subunit CHEMBL4438 | IC50 | 11.0 | 8.863 | 0.0 | 10 |
| Unchecked CHEMBL612545 | IC50 | 10.4 | 9.0555 | 0.0 | 11 |
| Serine/threonine-protein phosphatase 2A 55 kDa regulatory subunit B alpha isoform CHEMBL4284 | IC50 | 10.19 | 10.19 | 0.1 | 1 |
| Serine-threonine protein phosphatase 2A regulatory subunit CHEMBL2669 | IC50 | 10.0 | 9.26 | 0.1 | 2 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 10.0 | 9.465 | 0.1 | 2 |
| Serine/threonine-protein phosphatase 2A 56 kDa regulatory subunit alpha isoform CHEMBL4763 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
| Serine/threonine-protein phosphatase 5 CHEMBL3425389 | IC50 | 9.0 | 9.0 | 1.0 | 2 |
| Tissue factor pathway inhibitor 2 CHEMBL6066240 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Neuropeptide Y receptor type 4 CHEMBL4877 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| Protein phosphatase 1A CHEMBL2437 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| HCT-116 CHEMBL394 | EC50 | 4.46 | 4.46 | 35000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11881984 | 10.1021/jm010066k | Serine/threonine-protein phosphatase PP1-gamma catalytic subunit | 10 |
| 37054560 | 10.1016/j.ejmech.2023.115350 | Unchecked | 5 |
| - | 10.1016/S0960-894X(00)80388-1 | Unchecked | 5 |
| - | 10.1016/S0960-894X(00)80281-4 | Mus musculus | 4 |
| 34156850 | 10.1021/acs.jmedchem.1c00631 | Unchecked | 4 |
| 11881984 | 10.1021/jm010066k | Unchecked | 4 |
| 14611854 | 10.1016/s0960-894x(03)00589-4 | Protein phosphatase 1A | 2 |
| 19705870 | 10.1021/jm900502e | No relevant target | 2 |
| 19705870 | 10.1021/jm900502e | Hepatocyte | 2 |
| 11881984 | 10.1021/jm010066k | Serine-threonine protein phosphatase 2A regulatory subunit | 1 |
| - | 10.1016/0960-894X(96)00378-2 | Unchecked | 1 |
| - | 10.1016/S0960-894X(00)80281-4 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| - | 10.1016/S0960-894X(00)80281-4 | Serine/threonine-protein phosphatase 2A 56 kDa regulatory subunit alpha isoform | 1 |
| 9379439 | 10.1021/jm960873x | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 19705870 | 10.1021/jm900502e | NIH3T3 | 1 |
| 20553011 | 10.1021/tx1000865 | Hepatotoxicity | 1 |
| 39136241 | 10.1021/acs.jmedchem.4c01304 | Tissue factor pathway inhibitor 2 | 1 |
| 22608922 | 10.1016/j.bmc.2012.04.046 | Unchecked | 1 |
| 15737679 | 10.1016/j.taap.2004.08.012 | Solute carrier organic anion transporter family member 1B1 | 1 |
| 9379439 | 10.1021/jm960873x | Serine/threonine-protein phosphatase 2A 55 kDa regulatory subunit B alpha isoform | 1 |
Data from ChEMBL 36 via Core Engine