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Compound Detail

CHEMBL278950

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O=C(O)c1ccc2cc(O)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL278950
Phase Preclinical
Structure Type MOL
InChI Key KAUQJMHLAFIZDU-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

188.2
MW (Da)
2.24
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.72
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 C11H8O3
MW 188.18
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness 0.44

Activity Summary

IC50 3 meas. best 2.21
Ki 1 meas. best 3.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 3.72 3.72 190000.0 1
Unchecked
CHEMBL612545
 IC50 2.21 2.21 6100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 190000.0 nM 3.72 Inhibition of recombinant type N-terminal His6-tagged 2 R67 DHFR expressed in Es... 22424148
Unchecked IC50 = 6100000.0 nM 2.21 Inhibition of recombinant type N-terminal His6-tagged 2 R67 DHFR expressed in Es... 22424148

Literature References

PubMed DOI Target Context # Activities
9111292 10.1021/jm960449w Human immunodeficiency virus type 1 integrase 2
22424148 10.1021/jm201645r Unchecked 2
22424148 10.1021/jm201645r Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine