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Compound Detail

CHEMBL3628210

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COc1cc(/C=C/C(=O)OCCc2cccc(O)c2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3628210
Phase Preclinical
Structure Type MOL
InChI Key QBAURLSDGDQXQA-SOFGYWHQSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

314.3
MW (Da)
2.91
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18O5
MW 314.34
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.71

Activity Summary

Ki 9 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 7
CHEMBL2326
 Ki 6.28 6.28 520.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 6.27 6.27 540.0 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 6.12 6.12 750.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 6.12 6.12 760.0 1
Carbonic anhydrase 13
CHEMBL2186
 Ki 6.04 6.04 910.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 6.03 6.03 930.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 6.0 6.0 990.0 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 4.54 4.54 29200.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 4.39 4.39 40500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 7 Ki = 520.0 nM 6.28 Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by stopped-flo... 26498394
Carbonic anhydrase 6 Ki = 540.0 nM 6.27 Inhibition of human carbonic anhydrase 6 preincubated for 15 mins by stopped-flo... 26498394
Carbonic anhydrase 5B, mitochondrial Ki = 760.0 nM 6.12 Inhibition of human carbonic anhydrase 5B preincubated for 15 mins by stopped-fl... 26498394
Carbonic anhydrase 14 Ki = 750.0 nM 6.12 Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by stopped-fl... 26498394
Carbonic anhydrase 13 Ki = 910.0 nM 6.04 Inhibition of mouse carbonic anhydrase 13 preincubated for 15 mins by stopped-fl... 26498394
Carbonic anhydrase 5A, mitochondrial Ki = 930.0 nM 6.03 Inhibition of human carbonic anhydrase 5A preincubated for 15 mins by stopped-fl... 26498394
Carbonic anhydrase 9 Ki = 990.0 nM 6.0 Inhibition of human catalytic domain of carbonic anhydrase 9 preincubated for 15... 26498394
Carbonic anhydrase 12 Ki = 29200.0 nM 4.54 Inhibition of human catalytic domain of carbonic anhydrase 12 preincubated for 1... 26498394
Carbonic anhydrase 4 Ki = 40500.0 nM 4.39 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 3 1
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 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