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Compound Detail

CHEMBL1161685

ISOTHIOCYANATE
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Basic Information

ChEMBL ID CHEMBL1161685
Name ISOTHIOCYANATE
Phase Preclinical
Structure Type MOL
InChI Key GRHBQAYDJPGGLF-UHFFFAOYSA-N
0
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

59.1
MW (Da)
0.67
ALogP
2
HBA
1
HBD
23.9
PSA (Ų)
0.32
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula CHNS
MW 59.09
Aromatic Rings 0
Heavy Atoms 3
NP-Likeness -0.10

Activity Summary

Ki 8 meas.

Literature References

PubMed DOI Target Context # Activities
23078755 10.1016/j.bmc.2012.09.047 Unchecked 3
26853167 10.1016/j.bmcl.2016.01.072 Unchecked 2
23078755 10.1016/j.bmc.2012.09.047 Carbonic anhydrase 2 1
26853167 10.1016/j.bmcl.2016.01.072 Carbonic anhydrase 2 1
26853167 10.1016/j.bmcl.2016.01.072 Carbonic anhydrase 1 1

Data from ChEMBL 36 via Core Engine