Isothiocyanate

Isothiocyanate

SCHEMBL8518639

N=C=S.NCCNc1cccc2c(S(=O)(=O)O)cccc12

nearest known ligand 0.47

Full drug profile on Sugi Atlas →

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA12 O43570 1/20 0.47
CA3 P07451 1/20 0.47
CA4 P22748 1/20 0.47
CA6 P23280 1/20 0.47
CA5A P35218 1/20 0.47
CA7 P43166 1/20 0.47
CA9 Q16790 1/20 0.47
CA14 Q9ULX7 1/20 0.47
CA5B Q9Y2D0 1/20 0.47
HSD17B10 Q99714 3/20 0.46
TSHR P16473 3/20 0.46
ALDH1A1 P00352 3/20 0.46
RECQL P46063 1/20 0.46
IDO1 P14902 3/20 0.44
TTR P02766 1/20 0.44
HTR6 P50406 2/20 0.41
CYP1A2 P05177 6/20 0.41
CYP3A4 P08684 7/20 0.40
CYP2C9 P11712 5/20 0.40
CYP2C19 P33261 5/20 0.40

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL29349851 0.92 CA12 (0.54) CA12CA3CA4CA6CA5A
SCHEMBL6254 0.92 CA12 (0.54) CA12CA3CA4CA6CA5A
SCHEMBL3384278 0.90 CA12 (0.53) CA12CA3CA4CA6CA5A
Hydrochloric Acid SCHEMBL14833086 0.90 TSHR (0.55) CA12CA3CA4CA6CA5A
SCHEMBL3384286 0.90 CA12 (0.53) CA12CA3CA4CA6CA5A
Water SCHEMBL29222618 0.89 CA12 (0.51) CA12CA3CA4CA6CA5A
Water SCHEMBL30987561 0.89 CA12 (0.51) CA12CA3CA4CA6CA5A
SCHEMBL5839020 0.80 CA12 (0.50) CA12CA3CA4CA6CA5A
Edetic Acid SCHEMBL8199947 0.79 CA1 (0.48) CA12CA3CA4CA6CA5A
SCHEMBL30430296 0.79 TTR (0.44) CA12CA3CA4CA6CA5A

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 1 patent. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5866336-A Nucleic acid amplification oligonucleotides with molecular energy transfer labels and methods based thereon ONCOR, INC. (US) 1999-02-02 US disclosed