Isothiocyanate

Isothiocyanate

SCHEMBL6153605

N=C=S.c1ccc(SCc2ccc(-c3ccccc3)cc2)cc1

nearest known ligand 0.67

Full drug profile on Sugi Atlas →

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAOB P27338 4/20 0.47
MAOA P21397 3/20 0.47
HAO1 Q9UJM8 1/20 0.44
MEN1 O00255 3/20 0.44
KMT2A Q03164 3/20 0.44
KDM4E B2RXH2 1/20 0.44
SLC6A4 P31645 1/20 0.44
DAO P14920 1/20 0.42
NPC1 O15118 3/20 0.41
RAB9A P51151 3/20 0.41
LMNA P02545 3/20 0.41
ALDH1A1 P00352 2/20 0.41
SMN1; SMN2 Q16637 2/20 0.41
HPGD P15428 1/20 0.41
ELANE P08246 1/20 0.41
TAAR1 Q96RJ0 1/20 0.41
MAPK1 P28482 1/20 0.40
PPARG P37231 1/20 0.40
PPARA Q07869 1/20 0.40
LTA4H P09960 1/20 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
Isothiocyanate SCHEMBL6154795 0.88 MAOA (0.58) MAOBMAOAHAO1MEN1KMT2A
SCHEMBL6076179 0.82 MAOA (0.60) MAOBMAOAHAO1MEN1KMT2A
SCHEMBL10055053 0.82 ALDH1A1 (0.57) MAOBMAOAMEN1KMT2AKDM4E
Isothiocyanate SCHEMBL6154852 0.80 APP (0.59) MAOBMAOAMEN1KMT2ASLC6A4
SCHEMBL19091939 0.78 SLC6A4 (0.51) MAOBMAOAHAO1MEN1KMT2A
SCHEMBL5391138 0.78 ALDH1A1 (0.62) MAOBMAOAHAO1MEN1KMT2A
SCHEMBL22572373 0.78 SLC6A4 (0.51) MAOBMAOAHAO1MEN1KMT2A
SCHEMBL20373541 0.78 SLC6A4 (0.51) MAOBMAOAHAO1MEN1KMT2A
Isothiocyanate SCHEMBL4959827 0.77 DPP4 (0.43) MAOBMAOAMEN1KMT2ANPC1
SCHEMBL332623 0.77 MAOA (0.63) MAOBMAOAHAO1MEN1KMT2A

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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20050065118-A1 Organosulfur inhibitors of tyrosine phosphatases METABASIS THERAPEUTICS, INC. 2005-03-24 US disclosed
EP-1446110-A2 ORGANOSULFUR INHIBITORS OF TYROSINE PHOSPHATASES Structural Bioinformatics Inc. (US) 2004-08-18 EP disclosed
WO-2003032916-A2 ORGANOSULFUR INHIBITORS OF TYROSINE PHOSPHATASES STRUCTURAL BIOINFORMATICS INC. (US) 2003-04-24 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20050065118-A1 Organosulfur inhibitors of tyrosine phosphatases PTPRS, PTPRJ, PTPRCAP MAOB 3660/4885MAOA 4410/4885HAO1 2368/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.