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Compound Detail

CHEMBL121188

TROPOLONE
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Basic Information

ChEMBL ID CHEMBL121188
Name TROPOLONE
Phase Preclinical
Structure Type MOL
InChI Key MDYOLVRUBBJPFM-UHFFFAOYSA-N
8
Targets
12
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

122.1
MW (Da)
0.75
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C7H6O2
MW 122.12
Aromatic Rings 1
Heavy Atoms 9
NP-Likeness 0.74

Activity Summary

IC50 11 meas. best 6.4
Ki 1 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosinase
CHEMBL3318
 IC50 6.4 6.4 400.0 5
Dopamine beta-hydroxylase
CHEMBL3102
 IC50 5.7 5.7 2000.0 1
Carboxypeptidase A1
CHEMBL3481
 IC50 5.56 5.56 2730.0 1
Unchecked
CHEMBL612545
 IC50 5.52 5.52 3000.0 1
Mushroom tyrosinase
CHEMBL6066154
 Ki 5.1 5.1 8000.0 1
Collagenase ColG
CHEMBL2268009
 IC50 4.33 4.33 46800.0 1
Thermolysin
CHEMBL3392
 IC50 4.15 4.15 71100.0 1
72 kDa type IV collagenase
CHEMBL333
 IC50 3.84 3.84 146000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosinase IC50 = 400.0 nM 6.4 Inhibition of mushroom tyrosinase 18326070
Tyrosinase IC50 = 400.0 nM 6.4 Inhibition of mushroom tyrosinase 18524420
Tyrosinase IC50 = 400.0 nM 6.4 Inhibition of mushroom tyrosinase 19800229
Tyrosinase IC50 = 400.0 nM 6.4 Inhibition of mushroom tyrosinase after 10 mins 21189019
Tyrosinase IC50 = 400.0 nM 6.4 Inhibition of mushroom tyrosinase assessed as L-DOPA conversion to melanin prein... 24074025
Dopamine beta-hydroxylase IC50 = 2000.0 nM 5.7 Inhibition of dopamine beta-oxygenase (unknown origin) 25089179
Carboxypeptidase A1 IC50 = 2730.0 nM 5.56 Inhibition of Bos taurus (bovine) pancrease carboxypeptidase A after 15 min 14519960
Unchecked IC50 = 3000.0 nM 5.52 Inhibition of human ribonuclease H 25089179
Mushroom tyrosinase Ki = 8000.0 nM 5.1 Binding affinity to mushroom Tyrosinase using L-DOPA as substrate assessed as in... 37487307
Collagenase ColG IC50 = 46800.0 nM 4.33 Inhibition of Clostridium histolyticum collagenase after 15 min 14519960
Thermolysin IC50 = 71100.0 nM 4.15 Inhibition of Bacillus thermoproteolyticus thermolysin after 15 min 14519960
72 kDa type IV collagenase IC50 = 146000.0 nM 3.84 Inhibition of human recombinant MMP2 after 30 mins 21189019

Literature References

PubMed DOI Target Context # Activities
32940035 10.1021/acs.jmedchem.0c01541 No relevant target 15
14519960 10.1248/bpb.26.1487 Coptotermes formosanus 13
14519960 10.1248/bpb.26.1487 Dermatophagoides farinae 9
14519960 10.1248/bpb.26.1487 Tyrophagus putrescentiae 6
25089179 10.1039/c4md00055b Unchecked 6
8809155 10.1021/jm960220g ADMET 4
533878 10.1021/jm00197a007 No relevant target 3
15187442 10.1248/bpb.27.899 NON-PROTEIN TARGET 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
20045220 10.1016/j.ejmech.2009.12.006 HT-22 2
21189019 10.1021/jm101266s 72 kDa type IV collagenase 2
21189019 10.1021/jm101266s Tyrosinase 2
21189019 10.1021/jm101266s Matrix metalloproteinase-9 1
37487307 10.1016/j.ejmech.2023.115672 Mushroom tyrosinase 1
14519960 10.1248/bpb.26.1487 Botrytis cinerea 1
21189019 10.1021/jm101266s Stromelysin-1 1
21189019 10.1021/jm101266s Interstitial collagenase 1
21189019 10.1021/jm101266s Neutrophil collagenase 1
21189019 10.1021/jm101266s Nitric oxide synthase, inducible 1
21189019 10.1021/jm101266s Polyunsaturated fatty acid 5-lipoxygenase 1

Data from ChEMBL 36 via Core Engine