Compound Detail
CHEMBL1087100
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Basic Information
| ChEMBL ID | CHEMBL1087100 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SXTXQVMUQRQUDL-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
310.3
MW (Da)
2.83
ALogP
7
HBA
2
HBD
95.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 9.0
IC50 1 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Paracentrotus lividus CHEMBL613240 | EC50 | 9.0 | 7.9 | 1.0 | 3 |
| A549 CHEMBL392 | IC50 | 5.8 | 5.8 | 1566.6 | 1 |
| A549 CHEMBL392 | EC50 | 5.55 | 5.55 | 2825.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Paracentrotus lividus | EC50 | = | 1.0 | nM | 9.0 | Antiproliferative activity against Paracentrotus lividus embryo assessed as clea... | 20110137 |
| Paracentrotus lividus | EC50 | = | 20.0 | nM | 7.7 | Antimitotic activity against Paracentrotus lividus embryo assessed as cleavage a... | 20110137 |
| Paracentrotus lividus | EC50 | = | 100.0 | nM | 7.0 | Cytotoxicity against Paracentrotus lividus embryo assessed as embryo spinning af... | 20110137 |
| A549 | IC50 | = | 1566.6 | nM | 5.8 | Cytotoxicity against human A549 cells after 24 hrs by MTT assay | 20110137 |
| A549 | EC50 | = | 2825.0 | nM | 5.55 | Cell cycle arrest in human A549 cells assessed as accumulation at G2/M phase aft... | 20110137 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20110137 | 10.1016/j.ejmech.2009.12.072 | A549 | 4 |
| 20110137 | 10.1016/j.ejmech.2009.12.072 | Paracentrotus lividus | 3 |
| 20110137 | 10.1016/j.ejmech.2009.12.072 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine