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Compound Detail

CHEMBL1161700

CYANATE
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Basic Information

ChEMBL ID CHEMBL1161700
Name CYANATE
Phase Preclinical
Structure Type MOL
InChI Key XLJMAIOERFSOGZ-UHFFFAOYSA-N
6
Targets
28
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

43.0
MW (Da)
-0.16
ALogP
2
HBA
1
HBD
44.0
PSA (Ų)
0.38
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula CHNO
MW 43.03
Aromatic Rings 0
Heavy Atoms 3
NP-Likeness -0.33

Activity Summary

Ki 28 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 13
CHEMBL2186
 Ki 6.6 6.6 250.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.16 6.16 700.0 6
Carbonic anhydrase V
CHEMBL2111457
 Ki 4.7 4.7 20000.0 2
Carbonic anhydrase 2
CHEMBL205
 Ki 4.52 4.52 30000.0 6
Carbonic anhydrase 9
CHEMBL3594
 Ki 4.4 4.4 40000.0 1
Unchecked
CHEMBL612545
 Ki 4.12 4.12 75000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 13 Ki = 250.0 nM 6.6 Inhibitory activity against mouse carbonic anhydrase XIII expressed in Escherich... 15454240
Carbonic anhydrase 1 Ki = 700.0 nM 6.16 Inhibitory activity against human carbonic anhydrase I expressed in Escherichia ... 15454240
Carbonic anhydrase 1 Ki = 700.0 nM 6.16 Inhibition constant of anion against human carbonic anhydrase isozyme hCA I 15501038
Carbonic anhydrase 1 Ki = 700.0 nM 6.16 Inhibition of human recombinant CA1 by stopped-flow CO2 hydration assay 21208801
Carbonic anhydrase 1 Ki = 700.0 nM 6.16 Inhibition of human CA1 incubated for 15 mins prior to testing by stopped flow C... 26525863
Carbonic anhydrase 1 Ki = 700.0 nM 6.16 Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flo... 26853167
Carbonic anhydrase 1 Ki = 700.0 nM 6.16 Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flo... 27283786
Carbonic anhydrase V Ki = 20000.0 nM 4.7 Inhibitory activity against human carbonic anhydrase V expressed in Escherichia ... 15454240
Carbonic anhydrase V Ki = 20000.0 nM 4.7 Inhibition constant of anion against human carbonic anhydrase isozyme hCA V 15501038
Carbonic anhydrase 2 Ki = 30000.0 nM 4.52 Inhibitory activity against human carbonic anhydrase II expressed in Escherichia... 15454240
Carbonic anhydrase 2 Ki = 30000.0 nM 4.52 Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flo... 27283786
Carbonic anhydrase 2 Ki = 30000.0 nM 4.52 Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flo... 26853167
Carbonic anhydrase 2 Ki = 30000.0 nM 4.52 Inhibition of human CA2 incubated for 15 mins prior to testing by stopped flow C... 26525863
Carbonic anhydrase 2 Ki = 30000.0 nM 4.52 Inhibition of human recombinant CA2 by stopped-flow CO2 hydration assay 21208801
Carbonic anhydrase 2 Ki = 30000.0 nM 4.52 Inhibition constant of anion against human carbonic anhydrase isozyme hCA II 15501038
Carbonic anhydrase 9 Ki = 40000.0 nM 4.4 Inhibition constant of anion against human carbonic anhydrase isozyme hCA IX 15501038
Unchecked Ki = 75000.0 nM 4.12 Inhibition of Vibrio cholerae alpha-carbonic anhydrase preincubated for 15 mins ... 26853167
Unchecked Ki = 75000.0 nM 4.12 Inhibition of Vibrio cholerae alpha carbonic anhydrase preincubated for 15 mins ... 27283786

Literature References

PubMed DOI Target Context # Activities
27283786 10.1016/j.bmc.2016.05.029 Unchecked 4
26853167 10.1016/j.bmcl.2016.01.072 Unchecked 2
21208801 10.1016/j.bmcl.2010.11.124 Carbonic anhydrase 1 1
27283786 10.1016/j.bmc.2016.05.029 Carbonic anhydrase 1 1
26525863 10.1016/j.bmcl.2015.10.074 Unchecked 1
26525863 10.1016/j.bmcl.2015.10.074 Carbonic anhydrase 2 1
26525863 10.1016/j.bmcl.2015.10.074 Carbonic anhydrase 1 1
21208801 10.1016/j.bmcl.2010.11.124 Carbonic anhydrase 1
21208801 10.1016/j.bmcl.2010.11.124 Alpha carbonic anhydrase 1
21208801 10.1016/j.bmcl.2010.11.124 Carbonic anhydrase 6 1
21208801 10.1016/j.bmcl.2010.11.124 Carbonic anhydrase 2 1
15454240 10.1016/j.bmcl.2004.07.086 Carbonic anhydrase 1 1
16621537 10.1016/j.bmcl.2006.03.078 Carbonic anhydrase 7 1
15501038 10.1016/j.bmcl.2004.09.063 Carbonic anhydrase 9 1
15501038 10.1016/j.bmcl.2004.09.063 Carbonic anhydrase V 1
15501038 10.1016/j.bmcl.2004.09.063 Carbonic anhydrase 4 1
15501038 10.1016/j.bmcl.2004.09.063 Carbonic anhydrase 2 1
15501038 10.1016/j.bmcl.2004.09.063 Carbonic anhydrase 1 1
15454240 10.1016/j.bmcl.2004.07.086 Carbonic anhydrase 13 1
15454240 10.1016/j.bmcl.2004.07.086 Carbonic anhydrase V 1

Data from ChEMBL 36 via Core Engine