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Compound Detail

CHEMBL1940391

ISOPROPYL 3-(4-HYDROXYPHENYL)ACRYLATE
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CC(C)OC(=O)/C=C/c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1940391
Name ISOPROPYL 3-(4-HYDROXYPHENYL)ACRYLATE
Phase Preclinical
Structure Type MOL
InChI Key WVDDMJTWFGHTGZ-VMPITWQZSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

206.2
MW (Da)
2.36
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H14O3
MW 206.24
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness 0.58

Activity Summary

Ki 6 meas. best 6.28
IC50 2 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 6.28 6.28 520.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.27 6.27 540.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 6.17 6.17 680.0 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 6.16 6.16 690.0 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 6.14 6.14 730.0 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 6.12 6.12 760.0 1
Aldo-keto reductase family 1 member B10
CHEMBL5983
 IC50 6.04 6.04 920.0 1
Aldo-keto reductase family 1 member B1
CHEMBL1900
 IC50 5.21 5.21 6100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 520.0 nM 6.28 Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydrati... 22668600
Carbonic anhydrase 1 Ki = 540.0 nM 6.27 Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydrati... 22668600
Carbonic anhydrase 9 Ki = 680.0 nM 6.17 Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydrati... 22668600
Carbonic anhydrase 7 Ki = 690.0 nM 6.16 Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydrati... 22668600
Carbonic anhydrase 14 Ki = 730.0 nM 6.14 Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydrat... 22668600
Carbonic anhydrase 12 Ki = 760.0 nM 6.12 Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydrat... 22668600
Aldo-keto reductase family 1 member B10 IC50 = 920.0 nM 6.04 Inhibition of human recombinant N-terminus His6-tagged AKR1B10 expressed in Esch... 22236472
Aldo-keto reductase family 1 member B1 IC50 = 6100.0 nM 5.21 Inhibition of human recombinant N-terminus His6-tagged AKR1B1 expressed in Esche... 22236472

Literature References

PubMed DOI Target Context # Activities
8704323 10.1271/bbb.60.909 Athelia rolfsii 2
8704323 10.1271/bbb.60.909 Pythium 2
22236472 10.1016/j.ejmech.2011.12.034 Unchecked 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 Aldo-keto reductase family 1 member B10 1
22668600 10.1016/j.bmc.2012.05.019 Carbonic anhydrase 14 1
22668600 10.1016/j.bmc.2012.05.019 Carbonic anhydrase 12 1
22668600 10.1016/j.bmc.2012.05.019 Carbonic anhydrase 9 1
22668600 10.1016/j.bmc.2012.05.019 Carbonic anhydrase 7 1
22668600 10.1016/j.bmc.2012.05.019 Carbonic anhydrase 2 1
22668600 10.1016/j.bmc.2012.05.019 Carbonic anhydrase 1 1

Data from ChEMBL 36 via Core Engine