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Compound Detail

CHEMBL1095574

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O=C(/C=C/c1ccc(O)cc1)OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1095574
Phase Preclinical
Structure Type MOL
InChI Key RGZZCZQQPNJCPO-DHZHZOJOSA-N
11
Targets
11
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

254.3
MW (Da)
3.15
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H14O3
MW 254.28
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.33

Activity Summary

Ki 9 meas. best 6.14
IC50 2 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member B10
CHEMBL5983
 IC50 6.89 6.89 130.0 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 6.14 6.14 720.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 6.14 6.14 730.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 6.1 6.1 800.0 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 6.09 6.09 810.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 6.07 6.07 860.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 6.01 6.01 970.0 1
Aldo-keto reductase family 1 member B1
CHEMBL1900
 IC50 5.66 5.66 2200.0 1
Carbonic anhydrase 13
CHEMBL2186
 Ki 5.05 5.05 8920.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 4.73 4.73 18700.0 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 4.53 4.53 29400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldo-keto reductase family 1 member B10 IC50 = 130.0 nM 6.89 Inhibition of human recombinant N-terminus His6-tagged AKR1B10 expressed in Esch... 22236472
Carbonic anhydrase 6 Ki = 730.0 nM 6.14 Inhibition of human carbonic anhydrase 6 preincubated for 15 mins by stopped-flo... 26498394
Carbonic anhydrase 7 Ki = 720.0 nM 6.14 Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by stopped-flo... 26498394
Carbonic anhydrase 5B, mitochondrial Ki = 800.0 nM 6.1 Inhibition of human carbonic anhydrase 5B preincubated for 15 mins by stopped-fl... 26498394
Carbonic anhydrase 14 Ki = 810.0 nM 6.09 Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by stopped-fl... 26498394
Carbonic anhydrase 9 Ki = 860.0 nM 6.07 Inhibition of human catalytic domain of carbonic anhydrase 9 preincubated for 15... 26498394
Carbonic anhydrase 5A, mitochondrial Ki = 970.0 nM 6.01 Inhibition of human carbonic anhydrase 5A preincubated for 15 mins by stopped-fl... 26498394
Aldo-keto reductase family 1 member B1 IC50 = 2200.0 nM 5.66 Inhibition of human recombinant N-terminus His6-tagged AKR1B1 expressed in Esche... 22236472
Carbonic anhydrase 13 Ki = 8920.0 nM 5.05 Inhibition of mouse carbonic anhydrase 13 preincubated for 15 mins by stopped-fl... 26498394
Carbonic anhydrase 4 Ki = 18700.0 nM 4.73 Inhibition of human carbonic anhydrase 4 preincubated for 15 mins by stopped-flo... 26498394
Carbonic anhydrase 12 Ki = 29400.0 nM 4.53 Inhibition of human catalytic domain of carbonic anhydrase 12 preincubated for 1... 26498394

Literature References

PubMed DOI Target Context # Activities
24928402 10.1016/j.bmcl.2014.05.065 Unchecked 2
24928402 10.1016/j.bmcl.2014.05.065 No relevant target 2
26498394 10.1016/j.bmc.2015.10.014 Carbonic anhydrase 4 1
26498394 10.1016/j.bmc.2015.10.014 Carbonic anhydrase 14 1
26498394 10.1016/j.bmc.2015.10.014 Carbonic anhydrase 13 1
26498394 10.1016/j.bmc.2015.10.014 Carbonic anhydrase 12 1
26498394 10.1016/j.bmc.2015.10.014 Carbonic anhydrase 9 1
26498394 10.1016/j.bmc.2015.10.014 Carbonic anhydrase 7 1
26498394 10.1016/j.bmc.2015.10.014 Carbonic anhydrase 6 1
26498394 10.1016/j.bmc.2015.10.014 Carbonic anhydrase 5B, mitochondrial 1
26498394 10.1016/j.bmc.2015.10.014 Carbonic anhydrase 5A, mitochondrial 1
20307087 10.1021/np900772m PANC-1 1
26498394 10.1016/j.bmc.2015.10.014 Carbonic anhydrase 1 1
26498394 10.1016/j.bmc.2015.10.014 Carbonic anhydrase 2 1
26498394 10.1016/j.bmc.2015.10.014 Carbonic anhydrase 3 1
22236472 10.1016/j.ejmech.2011.12.034 Aldo-keto reductase family 1 member B10 1
22236472 10.1016/j.ejmech.2011.12.034 Aldo-keto reductase family 1 member B1 1
22236472 10.1016/j.ejmech.2011.12.034 Unchecked 1

Data from ChEMBL 36 via Core Engine