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Compound Detail

CHEMBL1372308

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Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1372308
Phase Preclinical
Structure Type MOL
InChI Key ZRMUHRWNDDQVEX-UHFFFAOYSA-N
7
Targets
10
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

252.3
MW (Da)
3.47
ALogP
3
HBA
1
HBD
50.4
PSA (Ų)
0.67
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 C16H12O3
MW 252.27
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness 0.26

Activity Summary

IC50 6 meas. best 5.24
EC50 2 meas. best 5.33
Ki 2 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.4 7.4 39.5 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 6.4 6.4 402.2 1
Nucleotide-binding oligomerization domain-containing protein 2
CHEMBL1293266
 EC50 5.33 5.33 4670.0 1
HEK293
CHEMBL614818
 IC50 5.24 5.2 5776.5 2
Nucleotide-binding oligomerization domain-containing protein 1
CHEMBL1293222
 IC50 5.18 5.18 6530.0 1
Tumor necrosis factor
CHEMBL1825
 IC50 5.18 5.18 6620.0 1
HEK293
CHEMBL614818
 EC50 4.79 4.79 16300.0 1
Unchecked
CHEMBL612545
 IC50 4.61 4.555 24536.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Ki = 39.5 nM 7.4 Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing ... 29197732
Carbonic anhydrase 12 Ki = 402.2 nM 6.4 Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing... 29197732
Nucleotide-binding oligomerization domain-containing protein 2 EC50 = 4670.0 nM 5.33 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 IC50 = 5776.5 nM 5.24 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 6530.0 nM 5.18 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... -
Tumor necrosis factor IC50 = 6620.0 nM 5.18 PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... -
HEK293 IC50 = 6849.0 nM 5.16 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 EC50 = 16300.0 nM 4.79 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Unchecked IC50 = 24536.0 nM 4.61 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 31700.0 nM 4.5 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Literature References

PubMed DOI Target Context # Activities
29197732 10.1016/j.ejmech.2017.11.061 Carbonic anhydrase 1 1
29197732 10.1016/j.ejmech.2017.11.061 Carbonic anhydrase 2 1
29197732 10.1016/j.ejmech.2017.11.061 Carbonic anhydrase 9 1
29197732 10.1016/j.ejmech.2017.11.061 Carbonic anhydrase 12 1

Data from ChEMBL 36 via Core Engine