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Compound Detail

CHEMBL399873

UVAOL
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C[C@H]1[C@H](C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL399873
Name UVAOL
Phase Preclinical
Structure Type MOL
InChI Key XUARCIYIVXVTAE-ZAPOICBTSA-N
11
Targets
15
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

442.7
MW (Da)
7.00
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.43
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C30H50O2
MW 442.73
Aromatic Rings 0
Heavy Atoms 32
NP-Likeness 3.28

Activity Summary

IC50 12 meas. best 4.93
Ki 2 meas. best 6.0
EC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.0 6.0 1000.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 Ki 5.6 5.6 2500.0 1
ADMET
CHEMBL612558
 IC50 4.93 4.93 11800.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.81 4.81 15600.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.56 4.56 27800.0 1
KB
CHEMBL398
 IC50 4.42 4.42 37700.0 1
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 4.38 4.38 42000.0 1
B16
CHEMBL381
 IC50 4.33 4.33 46800.0 1
HepG2
CHEMBL395
 IC50 4.27 4.27 53700.0 1
Lu1
CHEMBL613290
 IC50 4.27 4.27 53300.0 1
MCF7
CHEMBL387
 IC50 4.24 4.24 58200.0 1
WI-38 VA13
CHEMBL612807
 IC50 4.23 4.23 58300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1000.0 nM 6.0 Metabolic Measurements: Glucose in tail blood was measured using a glucometer (O... -
Tyrosine-protein phosphatase non-receptor type 1 Ki = 2500.0 nM 5.6 Metabolic Measurements: Glucose in tail blood was measured using a glucometer (O... -
ADMET IC50 = 11800.0 nM 4.93 Cytotoxicity against human WI 38 cells after 48 hrs by WST-8 assay 15730243
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 15600.0 nM 4.81 Inhibition of human recombinant PTP1B after 30 mins 18798681
Trypanosoma brucei brucei IC50 = 27800.0 nM 4.56 Antitrypanosomal activity against Trypanosoma brucei brucei bloodstream trypomas... 17637068
KB IC50 = 37700.0 nM 4.42 Cytotoxicity against human KB cells assessed as growth inhibition after 72 hrs b... 28318944
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 42000.0 nM 4.38 Inhibition of human recombinant 5-LOX expressed in insect cells assessed as decr... 31774676
B16 IC50 = 46800.0 nM 4.33 Growth inhibition of mouse B16 2F2 cells after 3 days 12027734
Lu1 IC50 = 53300.0 nM 4.27 Cytotoxicity against human Lu1 cells assessed as growth inhibition after 72 hrs ... 28318944
HepG2 IC50 = 53700.0 nM 4.27 Cytotoxicity against human HepG2 cells assessed as growth inhibition after 72 hr... 28318944
MCF7 IC50 = 58200.0 nM 4.24 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 28318944
WI-38 VA13 IC50 = 58300.0 nM 4.23 Cytotoxicity against human VA13 cells after 48 hrs by WST-8 assay 15730243

Literature References

PubMed DOI Target Context # Activities
34973341 10.1016/j.bmcl.2021.128523 RAW264.7 3
19911773 10.1021/jm900872z G-protein coupled bile acid receptor 1 2
30057155 10.1016/j.bmc.2018.07.025 HT-29 2
15730243 10.1021/np040072u A549 2
31774676 10.1021/acs.jnatprod.9b00538 Prostaglandin G/H synthase 2 2
31774676 10.1021/acs.jnatprod.9b00538 Polyunsaturated fatty acid 5-lipoxygenase 2
31774676 10.1021/acs.jnatprod.9b00538 Polyunsaturated fatty acid lipoxygenase ALOX15B 2
31774676 10.1021/acs.jnatprod.9b00538 Prostaglandin G/H synthase 1 2
32345458 10.1016/j.bmc.2020.115527 Tyrosyl-DNA phosphodiesterase 1 2
12027734 10.1021/np0104673 B16 2
17125218 10.1021/np060369n NON-PROTEIN TARGET 2
15497942 10.1021/np040059+ Trypanosoma cruzi 1
38718553 10.1016/j.bmc.2024.117737 Unchecked 1
17125218 10.1021/np060369n A549 1
15497942 10.1021/np040059+ Trypanosoma brucei 1
18293903 10.1021/np070483l Staphylococcus aureus 1
18293903 10.1021/np070483l Bacillus cereus 1
18293903 10.1021/np070483l Pseudomonas aeruginosa 1
18293903 10.1021/np070483l Candida albicans 1
17637068 10.1021/np070038q Unchecked 1

Data from ChEMBL 36 via Core Engine