Compound Detail
CHEMBL444290
SIMPLEXIN Enter ChEMBL ID:
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C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](CCCCCCCCC)(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@H]14)O2
Basic Information
| ChEMBL ID | CHEMBL444290 |
| Name | SIMPLEXIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JAQJQYMDHBSCKO-JDVVNZBPSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
532.7
MW (Da)
3.32
ALogP
8
HBA
3
HBD
118.0
PSA (Ų)
0.22
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.52
EC50 1 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 9.52 | 7.045 | 0.3 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.33 | 7.33 | 47.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.97 | 4.97 | 10650.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.66 | 4.66 | 21720.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.59 | 4.59 | 25410.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.41 | 4.41 | 38820.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 0.3 | nM | 9.52 | Cytotoxicity against human A549 cells after 72 hrs by SRB assay | 24931277 |
| Human immunodeficiency virus 1 | EC50 | = | 47.0 | nM | 7.33 | Antiviral activity against HIV-1 NL4-3 infected in MT4 cells assessed as viral r... | 26562066 |
| NON-PROTEIN TARGET | IC50 | = | 10650.0 | nM | 4.97 | Cytotoxicity against human A375-S2 cells after 48 hrs by MTT assay | 23558238 |
| HeLa | IC50 | = | 21720.0 | nM | 4.66 | Cytotoxicity against human HeLa cells after 48 hrs by MTT assay | 23558238 |
| MCF7 | IC50 | = | 25410.0 | nM | 4.59 | Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay | 23558238 |
| A549 | IC50 | = | 26960.0 | nM | 4.57 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | 23558238 |
| HepG2 | IC50 | = | 38820.0 | nM | 4.41 | Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay | 23558238 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3210015 | 10.1021/np50058a003 | Mus musculus | 12 |
| 9307570 | - | P388 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | K562 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | U-937 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | HL-60 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | HT-1080 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | NON-PROTEIN TARGET | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | A549 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | HCT-116 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | HepG2 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | MCF7 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | HeLa | 1 |
| 24931277 | 10.1016/j.bmc.2014.05.042 | A549 | 1 |
| 26562066 | 10.1021/acs.jnatprod.5b00660 | Human immunodeficiency virus 1 | 1 |
| 26562066 | 10.1021/acs.jnatprod.5b00660 | MT4 | 1 |
| 26562066 | 10.1021/acs.jnatprod.5b00660 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine