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Compound Detail

CHEMBL3628212

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O=C(/C=C/c1ccc(O)cc1)OCCc1cccc(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3628212
Phase Preclinical
Structure Type MOL
InChI Key OXEXRXXOYLBVDO-RMKNXTFCSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

284.3
MW (Da)
2.90
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16O4
MW 284.31
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.58

Activity Summary

Ki 10 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 14
CHEMBL3510
 Ki 6.51 6.51 310.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 6.33 6.33 470.0 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 6.15 6.15 710.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 6.14 6.14 720.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 6.09 6.09 820.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 6.09 6.09 820.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 5.44 5.44 3660.0 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 4.98 4.98 10500.0 1
Carbonic anhydrase 13
CHEMBL2186
 Ki 4.94 4.94 11600.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 4.9 4.9 12500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 14 Ki = 310.0 nM 6.51 Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by stopped-fl... 26498394
Carbonic anhydrase 6 Ki = 470.0 nM 6.33 Inhibition of human carbonic anhydrase 6 preincubated for 15 mins by stopped-flo... 26498394
Carbonic anhydrase 7 Ki = 710.0 nM 6.15 Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by stopped-flo... 26498394
Carbonic anhydrase 5A, mitochondrial Ki = 720.0 nM 6.14 Inhibition of human carbonic anhydrase 5A preincubated for 15 mins by stopped-fl... 26498394
Carbonic anhydrase 5B, mitochondrial Ki = 820.0 nM 6.09 Inhibition of human carbonic anhydrase 5B preincubated for 15 mins by stopped-fl... 26498394
Carbonic anhydrase 9 Ki = 820.0 nM 6.09 Inhibition of human catalytic domain of carbonic anhydrase 9 preincubated for 15... 26498394
Carbonic anhydrase 1 Ki = 3660.0 nM 5.44 Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flo... 26498394
Carbonic anhydrase 12 Ki = 10500.0 nM 4.98 Inhibition of human catalytic domain of carbonic anhydrase 12 preincubated for 1... 26498394
Carbonic anhydrase 13 Ki = 11600.0 nM 4.94 Inhibition of mouse carbonic anhydrase 13 preincubated for 15 mins by stopped-fl... 26498394
Carbonic anhydrase 4 Ki = 12500.0 nM 4.9 Inhibition of human carbonic anhydrase 4 preincubated for 15 mins by stopped-flo... 26498394

Literature References

PubMed DOI Target Context # Activities
26498394 10.1016/j.bmc.2015.10.014 Carbonic anhydrase 2 1
26498394 10.1016/j.bmc.2015.10.014 Carbonic anhydrase 1 1
26498394 10.1016/j.bmc.2015.10.014 Carbonic anhydrase 3 1
26498394 10.1016/j.bmc.2015.10.014 Carbonic anhydrase 4 1
26498394 10.1016/j.bmc.2015.10.014 Carbonic anhydrase 5A, mitochondrial 1
26498394 10.1016/j.bmc.2015.10.014 Carbonic anhydrase 5B, mitochondrial 1
26498394 10.1016/j.bmc.2015.10.014 Carbonic anhydrase 6 1
26498394 10.1016/j.bmc.2015.10.014 Carbonic anhydrase 7 1
26498394 10.1016/j.bmc.2015.10.014 Carbonic anhydrase 9 1
26498394 10.1016/j.bmc.2015.10.014 Carbonic anhydrase 12 1
26498394 10.1016/j.bmc.2015.10.014 Carbonic anhydrase 13 1
26498394 10.1016/j.bmc.2015.10.014 Carbonic anhydrase 14 1

Data from ChEMBL 36 via Core Engine