Compound Detail
CHEMBL402975
TINGENIN B Enter ChEMBL ID:
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CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@H](C)C(=O)[C@@H](O)[C@]3(C)CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL402975 |
| Name | TINGENIN B |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QIRUFAFQGKOTKA-ZRWKYKNNSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
436.6
MW (Da)
5.39
ALogP
4
HBA
2
HBD
74.6
PSA (Ų)
0.53
QED
1
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
| Aldo-keto reductase family 1 member B1 CHEMBL2622 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| RPMI-8226 CHEMBL614882 | IC50 | 4.74 | 4.74 | 18300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 700.0 | nM | 6.16 | Cytotoxicity against human HL60 cells after 48 hrs by MTT assay | 21090801 |
| MCF7 | IC50 | = | 4400.0 | nM | 5.36 | Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay | 21090801 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 7000.0 | nM | 5.16 | Inhibition of aldose reductase in rat lens homogenate | 14510595 |
| Unchecked | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of tubulin polymerization | 18164197 |
| RPMI-8226 | IC50 | = | 18300.0 | nM | 4.74 | Growth inhibition of human RPMI8226 cells | 18164197 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21090801 | 10.1021/np100517u | HL-60 | 4 |
| 21090801 | 10.1021/np100517u | MCF7 | 4 |
| 18164197 | 10.1016/j.bmcl.2007.12.016 | Unchecked | 1 |
| 18164197 | 10.1016/j.bmcl.2007.12.016 | RPMI-8226 | 1 |
| 1710653 | 10.1021/np50073a012 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 14510595 | 10.1021/np0301543 | Aldo-keto reductase family 1 member B1 | 1 |
| 7714534 | 10.1021/np50114a009 | P388 | 1 |
Data from ChEMBL 36 via Core Engine