Compound Detail
CHEMBL1271052
ROTUNDIC ACID Enter ChEMBL ID:
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C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
Basic Information
| ChEMBL ID | CHEMBL1271052 |
| Name | ROTUNDIC ACID |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLHQFGOOMKJFLP-LTFXOGOQSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
488.7
MW (Da)
5.18
ALogP
4
HBA
4
HBD
98.0
PSA (Ų)
0.40
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 5.13 | 5.13 | 7330.0 | 1 |
| NCI-H446 CHEMBL612440 | IC50 | 4.94 | 4.94 | 11400.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 4.78 | 4.78 | 16580.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.7 | 4.7 | 20100.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.5 | 4.5 | 31920.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.08 | 4.08 | 83950.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 7330.0 | nM | 5.13 | Cytotoxicity against human HepG2 cells after 24 hrs by MTT assay | 23558236 |
| NCI-H446 | IC50 | = | 11400.0 | nM | 4.94 | Cytotoxicity against human NCI-H446 cells after 24 hrs by MTT assay | 23558236 |
| A-375 | IC50 | = | 16580.0 | nM | 4.78 | Cytotoxicity against human A375 cells after 24 hrs by MTT assay | 23558236 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 20100.0 | nM | 4.7 | Inhibition of human recombinant PTP1B using p-nitrophenyl phosphate as substrate... | 22940448 |
| HeLa | IC50 | = | 31920.0 | nM | 4.5 | Cytotoxicity against human HeLa cells after 24 hrs by MTT assay | 23558236 |
| NON-PROTEIN TARGET | IC50 | = | 83950.0 | nM | 4.08 | Cytotoxicity against human SPC-A1 cells after 24 hrs by MTT assay | 23558236 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32334913 | 10.1016/j.bmcl.2020.127193 | BV-2 | 3 |
| 28094185 | 10.1016/j.bmcl.2017.01.007 | Erythrocyte | 2 |
| 20873721 | 10.1021/np1003593 | MCF7 | 1 |
| 20873721 | 10.1021/np1003593 | NCI-H460 | 1 |
| 20873721 | 10.1021/np1003593 | HT-29 | 1 |
| 20873721 | 10.1021/np1003593 | CCRF-CEM | 1 |
| 20873721 | 10.1021/np1003593 | ADMET | 1 |
| 22940448 | 10.1016/j.bmcl.2012.08.029 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 23558236 | 10.1016/j.bmcl.2013.03.005 | NCI-H446 | 1 |
| 23558236 | 10.1016/j.bmcl.2013.03.005 | HepG2 | 1 |
| 23558236 | 10.1016/j.bmcl.2013.03.005 | HeLa | 1 |
| 23558236 | 10.1016/j.bmcl.2013.03.005 | NON-PROTEIN TARGET | 1 |
| 23558236 | 10.1016/j.bmcl.2013.03.005 | A-375 | 1 |
Data from ChEMBL 36 via Core Engine