Compound Detail
CHEMBL312992
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Basic Information
| ChEMBL ID | CHEMBL312992 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHDDAWSHQWUPPP-SREVYHEPSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
313.4
MW (Da)
3.95
ALogP
4
HBA
0
HBD
30.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-15 CHEMBL612263 | IC50 | 7.13 | 7.13 | 74.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Tubulin alpha chain CHEMBL3658 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Tubulin CHEMBL2094134 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| Tubulin CHEMBL2095182 | IC50 | 5.47 | 5.47 | 3388.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-15 | IC50 | = | 74.0 | nM | 7.13 | Concentration required to inhibit proliferation of multidrug resistant Human col... | 11294380 |
| NCI-H460 | IC50 | = | 140.0 | nM | 6.85 | Concentration required to inhibit proliferation of Human lung carcinoma NCI-H460... | 11294380 |
| Tubulin alpha chain | IC50 | = | 1700.0 | nM | 5.77 | Concentration required to inhibit polymerization of tubulin | 11294380 |
| Tubulin | IC50 | = | 3400.0 | nM | 5.47 | Ability to inhibit Tubulin polymerization in Bovine brain | 1875350 |
| Tubulin | IC50 | = | 3388.44 | nM | 5.47 | Inhibition of tubulin polymerization in Homo sapiens (human) solid tumor cells | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1875350 | 10.1021/jm00112a036 | Tubulin | 2 |
| 1875350 | 10.1021/jm00112a036 | A549 | 1 |
| 1875350 | 10.1021/jm00112a036 | MCF7 | 1 |
| 1875350 | 10.1021/jm00112a036 | HT-29 | 1 |
| 1875350 | 10.1021/jm00112a036 | SK-MEL-5 | 1 |
| 1875350 | 10.1021/jm00112a036 | MLM | 1 |
| 11294380 | 10.1016/s0960-894x(01)00098-1 | HCT-15 | 1 |
| 11294380 | 10.1016/s0960-894x(01)00098-1 | NCI-H460 | 1 |
| 11294380 | 10.1016/s0960-894x(01)00098-1 | Tubulin alpha chain | 1 |
| - | 10.1007/s00044-012-0327-0 | Tubulin | 1 |
Data from ChEMBL 36 via Core Engine