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Compound Detail

CHEMBL600635

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O=c1cc(-c2ccccc2)c2c(O)cc(O)cc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL600635
Phase Preclinical
Structure Type MOL
InChI Key HUQKUJNSVHEHIH-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

254.2
MW (Da)
2.87
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.65
QED
0
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 C15H10O4
MW 254.24
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness 0.92

Activity Summary

IC50 4 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Microtubule-associated proteins 1A/1B light chain 3B
CHEMBL4879514
 IC50 6.7 6.7 200.0 1
Tyrosinase
CHEMBL4295885
 IC50 4.38 4.21 41300.0 2
Leishmania amazonensis
CHEMBL612877
 IC50 4.22 4.22 60200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Microtubule-associated proteins 1A/1B light chain 3B IC50 = 200.0 nM 6.7 Inhibition of human LC3B expressed in Escherichia coli BL21 (DE3) 37984298
Tyrosinase IC50 = 41300.0 nM 4.38 Inhibition of zebrafish embryo tyrosinase assessed as melanin production after 4... 29042224
Leishmania amazonensis IC50 = 60200.0 nM 4.22 Antileishmanial activity against promastigote form of Leishmania amazonensis ass... 32668302
Tyrosinase IC50 = 90900.0 nM 4.04 Inhibition of zebrafish embryo tyrosinase assessed as residual activity after 48... 29042224

Literature References

PubMed DOI Target Context # Activities
29042224 10.1016/j.bmc.2017.09.021 Danio rerio 85
29042224 10.1016/j.bmc.2017.09.021 Tyrosinase 16
29042224 10.1016/j.bmc.2017.09.021 Melanocyte 12
29042224 10.1016/j.bmc.2017.09.021 Neutrophil 3
20099827 10.1021/jm901652p C-C chemokine receptor type 4 1
36490325 10.1021/acs.jmedchem.2c00799 Huntingtin 1
32668302 10.1016/j.ejmech.2020.112514 Leishmania amazonensis 1
36716420 10.1021/acs.jmedchem.2c01712 Unchecked 1
37984298 10.1016/j.ejmech.2023.115950 Microtubule-associated proteins 1A/1B light chain 3B 1

Data from ChEMBL 36 via Core Engine