Isothiocyanate

Isothiocyanate

SCHEMBL4959827

N=C=S.c1ccc(SCc2ccccc2-c2ccccc2)cc1

nearest known ligand 0.46

Full drug profile on Sugi Atlas →

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
DPP4 P27487 1/20 0.43
CA12 O43570 1/20 0.43
CA1 P00915 1/20 0.43
CA2 P00918 1/20 0.43
CA9 Q16790 1/20 0.43
KMT2A Q03164 3/20 0.40
HSD11B1 P28845 1/20 0.39
L3MBTL1 Q9Y468 3/20 0.38
MAPT P10636 1/20 0.38
HTT P42858 1/20 0.38
MAOA P21397 1/20 0.37
MAOB P27338 1/20 0.37
NPC1 O15118 4/20 0.36
RAB9A P51151 4/20 0.36
SMN1; SMN2 Q16637 4/20 0.36
ALDH1A1 P00352 2/20 0.36
MAPK1 P28482 1/20 0.36
LMNA P02545 1/20 0.36
PDCD1 Q15116 1/20 0.35
CD274 Q9NZQ7 1/20 0.35

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
SCHEMBL6153697 0.78 CA12 (0.41) DPP4CA12CA1CA2CA9
Isothiocyanate SCHEMBL6153605 0.77 MAOB (0.47) KMT2AMAOAMAOBNPC1RAB9A
SCHEMBL4959824 0.77 MIF (0.41) DPP4CA12CA1CA2CA9
Isothiocyanate SCHEMBL6154795 0.76 MAOA (0.58) KMT2AMAOAMAOBNPC1RAB9A
SCHEMBL4955280 0.74 DPP4 (0.44) DPP4CA12CA1CA2CA9
SCHEMBL6662388 0.74 CA12 (0.41) DPP4CA12CA1CA2CA9
Isothiocyanate SCHEMBL29993459 0.73 ALDH1A1 (0.46) DPP4ALDH1A1MAPK1TDP1HSD17B10
SCHEMBL775057 0.72 DPP4 (0.58) DPP4CA12CA1CA2CA9
SCHEMBL776889 0.72 DPP4 (0.58) DPP4CA12CA1CA2CA9
SCHEMBL11333152 0.69 DPP4 (0.65) DPP4CA12CA1CA2CA9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20080200371-A1 THIAZOLE AND THIADIAZOLE INHIBITORS OF TYROSINE PHOSPHATASES IMPINJ, INC. 2008-08-21 US disclosed
US-7381736-B2 Thiazole and thiadiazole inhibitors of tyrosine phosphatases METABASIS THERAPEUTICS, INC. (US) 2008-06-03 US disclosed
EP-1841749-A1 DERIVATIVES OF THIAZOLE AND THIADIAZOLE INHIBITORS OF TYROSINE PHOSPHATASES Metabasis Therapeutics, Inc. (US) 2007-10-10 EP disclosed
US-20060194768-A1 Thiazole and thiadiazole inhibitors of tyrosine phosphatases METABASIS THERAPEUTICS, INC. 2006-08-31 US disclosed
WO-2006028970-A1 DERIVATIVES OF THIAZOLE AND THIADIAZOLE INHIBITORS OF TYROSINE PHOSPHATASES CENGENT THERAPEUTICS, INC. (US) 2006-03-16 WO disclosed
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 (3 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 DPP4 2223/4885CA12 4547/4885CA1 4519/4885
US-20060194768-A1 Thiazole and thiadiazole inhibitors of tyrosine phosphatases PTPN1, PTPN5, PTPN18 DPP4 921/4885CA12 4728/4885CA1 3729/4885
US-20080200371-A1 THIAZOLE AND THIADIAZOLE INHIBITORS OF TYROSINE PHOSPHATASES PTPN1, PTPN5, PTPN18 DPP4 921/4885CA12 4728/4885CA1 3729/4885

“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.