Compound Detail
CHEMBL429095
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Basic Information
| ChEMBL ID | CHEMBL429095 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MAASHDQFQDDECQ-UHFFFAOYSA-N |
29
Targets
60
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
310.4
MW (Da)
1.73
ALogP
6
HBA
2
HBD
74.6
PSA (Ų)
0.83
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 56 meas. best 7.66
EC50 3 meas. best 5.44
Kd 1 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| M-phase inducer phosphatase 1 CHEMBL3775 | IC50 | 7.66 | 6.258 | 22.0 | 5 |
| M-phase inducer phosphatase 3 CHEMBL2378 | IC50 | 7.25 | 7.18 | 56.9 | 2 |
| M-phase inducer phosphatase 2 CHEMBL4804 | IC50 | 7.0 | 5.8117 | 100.0 | 6 |
| CHO CHEMBL613853 | IC50 | 6.32 | 6.32 | 479.4 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.02 | 5.525 | 960.0 | 2 |
| HL-60 CHEMBL383 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Dual specificity mitogen-activated protein kinase kinase 7 CHEMBL3530 | Kd | 5.96 | 5.96 | 1100.0 | 1 |
| THP-1 CHEMBL614245 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.84 | 5.36 | 1450.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.73 | 4.9133 | 1850.0 | 9 |
| Toll-like receptor 9 CHEMBL5804 | IC50 | 5.73 | 5.73 | 1869.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.7 | 5.3143 | 1995.3 | 7 |
| SK-MEL-28 CHEMBL614919 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| Hs 683 CHEMBL612596 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| Hexokinase HKDC1 CHEMBL1741200 | IC50 | 5.5 | 5.295 | 3150.0 | 2 |
| PC-3 CHEMBL390 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.44 | 5.265 | 3620.0 | 2 |
| Jurkat CHEMBL397 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
| U-937 CHEMBL612794 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
| MONO-MAC-6 CHEMBL2366062 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| Protein S100-A4 CHEMBL2362976 | EC50 | 5.12 | 5.12 | 7600.0 | 1 |
| PBMC CHEMBL613107 | IC50 | 5.11 | 5.11 | 7800.0 | 1 |
| SW982 CHEMBL2366238 | IC50 | 5.1 | 5.1 | 7900.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.07 | 5.02 | 8500.0 | 2 |
| Beta Lactamase CHEMBL1293246 | IC50 | 4.92 | 4.92 | 12149.0 | 1 |
| Apoptotic protease-activating factor 1 CHEMBL1795093 | IC50 | 4.9 | 4.9 | 12700.0 | 1 |
| Cysteine protease ATG4B CHEMBL1741221 | IC50 | 4.89 | 4.89 | 12800.0 | 1 |
| LS174T CHEMBL614097 | IC50 | 4.74 | 4.74 | 18100.0 | 1 |
| Phospholipase A2 CHEMBL4426 | IC50 | 4.26 | 4.26 | 55500.0 | 1 |
| Tyrosyl-DNA phosphodiesterase 2 CHEMBL2169736 | IC50 | 4.15 | 4.15 | 71000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine