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Compound Detail

CHEMBL99852

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Oc1cccc(/C=C/c2cc(O)cc(O)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL99852
Phase Preclinical
Structure Type MOL
InChI Key QUGCFFKLKWANMQ-SNAWJCMRSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

228.2
MW (Da)
2.97
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H12O3
MW 228.25
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness 0.68

Activity Summary

IC50 3 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 4.77 4.77 17000.0 1
RAW264.7
CHEMBL612557
 IC50 4.27 4.27 54020.0 1
HepG2
CHEMBL395
 IC50 4.02 4.02 95800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase Lck IC50 = 17000.0 nM 4.77 Tested in vitro for the inhibition of protein-tyrosine kinase p56lck using angio... 8411012
RAW264.7 IC50 = 54020.0 nM 4.27 Antiinflammatory activity against mouse RAW264.7 cells assessed as inhibition of... 37852423
HepG2 IC50 = 95800.0 nM 4.02 Cytotoxicity against human HepG2 cells after 24 hrs by MTT assay 22326393

Literature References

PubMed DOI Target Context # Activities
28576617 10.1016/j.bmcl.2017.05.025 Transient receptor potential cation channel subfamily A member 1 7
27426305 10.1016/j.bmcl.2016.07.018 ADMET 4
27426305 10.1016/j.bmcl.2016.07.018 Thymocyte 4
37852423 10.1016/j.bmcl.2023.129527 RAW264.7 4
8411012 10.1021/jm00072a015 Tyrosine-protein kinase Lck 1
21803587 10.1016/j.bmc.2011.07.015 Brevibacillus brevis 1
21803587 10.1016/j.bmc.2011.07.015 Bacillus subtilis 1
21803587 10.1016/j.bmc.2011.07.015 Enterobacter cloacae subsp. dissolvens 1
21803587 10.1016/j.bmc.2011.07.015 Micrococcus luteus 1
21803587 10.1016/j.bmc.2011.07.015 NIH3T3 1
22326393 10.1016/j.bmcl.2011.12.095 HepG2 1
22326393 10.1016/j.bmcl.2011.12.095 ADMET 1
22326393 10.1016/j.bmcl.2011.12.095 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine