Isothiocyanate

Isothiocyanate

SCHEMBL2892892

N=C=S.c1ccc(CCN2CCOCC2)cc1

nearest known ligand 0.66

Full drug profile on Sugi Atlas →

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
▸ SIGMAR1 Q99720 3/20 0.66
▸ POLB P06746 1/20 0.66
▸ SLC6A3 Q01959 1/20 0.56
▸ KMT2A Q03164 2/20 0.56
▸ MEN1 O00255 1/20 0.56
▸ HTR1A P08908 1/20 0.54
▸ DRD2 P14416 1/20 0.54
▸ ALDH1A1 P00352 1/20 0.50
▸ HTT P42858 1/20 0.49
▸ ACHE P22303 1/20 0.49
▸ LTA4H P09960 1/20 0.48
▸ ATM Q13315 1/20 0.48
▸ MAPT P10636 1/20 0.48
▸ NPSR1 Q6W5P4 1/20 0.48

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
SCHEMBL78043 0.90 SIGMAR1 (0.79) SIGMAR1POLBSLC6A3KMT2AMEN1
SCHEMBL9539677 0.90 SIGMAR1 (0.79) SIGMAR1POLBSLC6A3KMT2AMEN1
Ethylene SCHEMBL28207535 0.86 SIGMAR1 (0.74) SIGMAR1POLBSLC6A3KMT2AMEN1
Methylamine SCHEMBL28040222 0.85 SIGMAR1 (0.72) SIGMAR1POLBSLC6A3KMT2AMEN1
Isothiocyanate SCHEMBL5766302 0.85 SLC6A3 (0.79) SIGMAR1SLC6A3HTR1ADRD2ACHE
SCHEMBL21465700 0.80 SIGMAR1 (0.65) SIGMAR1POLBSLC6A3KMT2AHTR1A
SCHEMBL27701997 0.80 SIGMAR1 (0.64) SIGMAR1POLBSLC6A3KMT2AMEN1
SCHEMBL1711070 0.80 SIGMAR1 (1.00) SIGMAR1POLBKMT2AHTTLTA4H
Sulfurous Acid SCHEMBL27938413 0.79 SIGMAR1 (0.64) SIGMAR1POLBSLC6A3KMT2AMEN1
SCHEMBL4425957 0.78 SIGMAR1 (0.90) SIGMAR1POLBKMT2AMEN1HTT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8614330-B2 Substituted benz-azoles and methods of their use as inhibitors of RAF kinase NOVARTIS VACCINES AND DIAGNOSTICS, INC. (US) 2013-12-24 — — US disclosed
US-20120288501-A1 SUBSTITUTED BENZAZOLES AND METHODS OF THEIR USE AS INHIBITORS OF RAF KINASE NOVARTIS VACCINES AND DIAGNOSTICS, INC. FORMERLY KNOWN AS CHIRON CORPORATION (US) 2012-11-15 — — US disclosed
US-8299108-B2 for treatment of hematological/hormone-dependent cancer NOVARTIS AG (CH) 2012-10-30 — — US disclosed
US-20100196368-A1 SUBSTITUTED BENZ-AZOLES AND METHODS OF THEIR USE AS INHIBITORS OF RAF KINASE NOVARTIS VACCINES AND DIAGNOSTICS, INC. (US) 2010-08-05 — — US disclosed
US-7728010-B2 Substituted benz-azoles and methods of their use as inhibitors of Raf kinase NOVARTIS VACCINES AND DIAGNOSTICS, INC. (US) 2010-06-01 — — US disclosed
EP-1499311-B1 SUBSTITUTED BENZAZOLES AND USE THEREOF AS RAF KINASE INHIBITORS NOVARTIS VACCINES & DIAGNOSTIC (US) 2009-11-04 — — EP disclosed
US-20070299039-A1 Substituted benz-azoles and methods of their use as inhibitors of Raf kinase CHIRON CORPORATION (US) 2007-12-27 — — US disclosed
EP-1675584-A1 SUBSTITUTED BENZAZOLES AND USE THEREOF AS INHIBITORS OF RAF KINASE CHIRON CORPORATION (US) 2006-07-05 — — EP disclosed
US-7071216-B2 Substituted benz-azoles and methods of their use as inhibitors of Raf kinase CHIRON CORPORATION (US) 2006-07-04 — — US disclosed
WO-2005032548-A1 SUBSTITUTED BENZAZOLES AND USE THEREOF AS INHIBITORS OF RAF KINASE CHIRON CORPORATION (US) 2005-04-14 — — WO disclosed
EP-1499311-A1 SUBSTITUTED BENZAZOLES AND USE THEREOF AS RAF KINASE INHIBITORS Chiron Corporation (US) 2005-01-26 — — EP disclosed
US-20040122237-A1 Substituted benzazoles and methods of their use as inhibitors of Raf kinase NOVARTIS AG (CH) 2004-06-24 — — US disclosed
US-20040087626-A1 Substituted benz-azoles and methods of their use as inhibitors of Raf kinase NOVARTIS AG (CH) 2004-05-06 — — US disclosed
WO-2003082272-A1 SUBSTITUTED BENZAZOLES AND USE THEREOF AS RAF KINASE INHIBITORS CHIRON CORPORATION (US) 2003-10-09 — — 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 (5 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-20040122237-A1 Substituted benzazoles and methods of their use as inhibitors of Raf kinase BRAF, RAF1, ARAF SIGMAR1 4803/4885POLB 1655/4885SLC6A3 3904/4885
US-20040087626-A1 Substituted benz-azoles and methods of their use as inhibitors of Raf kinase BRAF, RAF1, ARAF SIGMAR1 4793/4885POLB 1501/4885SLC6A3 4148/4885
US-20120288501-A1 SUBSTITUTED BENZAZOLES AND METHODS OF THEIR USE AS INHIBITORS OF RAF KINASE BRAF, RAF1, ARAF SIGMAR1 4803/4885POLB 1655/4885SLC6A3 3904/4885
US-20100196368-A1 SUBSTITUTED BENZ-AZOLES AND METHODS OF THEIR USE AS INHIBITORS OF RAF KINASE BRAF, RAF1, ARAF SIGMAR1 4793/4885POLB 1501/4885SLC6A3 4148/4885
US-20070299039-A1 Substituted benz-azoles and methods of their use as inhibitors of Raf kinase BRAF, RAF1, ARAF SIGMAR1 4793/4885POLB 1501/4885SLC6A3 4148/4885

“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.

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