Sugi Predict

Sugi Predict / Compounds / Isothiocyanate

Isothiocyanate

Isothiocyanate

SCHEMBL2886977

Cc1ccccc1Br.N=C=S

nearest known ligand 0.71

Full drug profile on Sugi Atlas →

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 5/20 0.71
▸ TSHR P16473 3/20 0.41
▸ ACHE P22303 2/20 0.41
▸ CYP1A2 P05177 3/20 0.34
▸ CYP3A4 P08684 2/20 0.34
▸ CYP2D6 P10635 1/20 0.34
▸ CYP2C9 P11712 1/20 0.34
▸ CYP2C19 P33261 1/20 0.34
▸ PBRM1 Q86U86 1/20 0.33
▸ CA1 P00915 1/20 0.33
▸ CA2 P00918 1/20 0.33
▸ CA7 P43166 1/20 0.33
▸ CA9 Q16790 1/20 0.33
▸ MAOA P21397 1/20 0.33
▸ MAOB P27338 1/20 0.33
▸ TDP1 Q9NUW8 1/20 0.32
▸ PDE7A Q13946 1/20 0.31
▸ CYP2A6 P11509 2/20 0.31
▸ MAPK1 P28482 1/20 0.31
▸ LMNA P02545 2/20 0.31

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
SCHEMBL1484220 0.86 ALDH1A1 (0.71) ALDH1A1TSHRACHECYP3A4PBRM1
SCHEMBL29427037 0.84 — —
SCHEMBL14127433 0.84 — —
SCHEMBL9840 0.84 — —
SCHEMBL29077748 0.82 — —
Ammonia Solution, Strong SCHEMBL4260010 0.82 — —
Phosphine SCHEMBL9803033 0.82 — —
Bromide SCHEMBL29030286 0.82 ALDH1A1 (0.94) ALDH1A1TSHRACHECYP1A2CYP3A4
O-Xylene SCHEMBL4079935 0.82 TSHR (0.62) ALDH1A1TSHRACHECYP1A2CYP3A4
Isothiocyanate SCHEMBL6154717 0.82 ALDH1A1 (0.41) ALDH1A1CA1CA2CA9TDP1

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 20 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
CN-100515419-C Substituted benzazoles and its application as inhibitors of Raf kinase CHIRON CORP (US) 2009-07-22 — — CN 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
CN-1913884-A Substituted benzazoles and methods of their use as inhibitors of RAF kinase CHIRON CORP (US) 2007-02-14 — — CN 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
CN-1655779-A substituted indoles and their use as Raf kinase inhibitors CHIRON CORP (US) 2005-08-17 — — CN disclosed
WO-2005032548-A1 SUBSTITUTED BENZAZOLES AND USE THEREOF AS INHIBITORS OF RAF KINASE CHIRON CORPORATION (US) 2005-04-14 — — WO disclosed
US-20050065118-A1 Organosulfur inhibitors of tyrosine phosphatases METABASIS THERAPEUTICS, INC. 2005-03-24 — — US disclosed
EP-1499311-A1 SUBSTITUTED BENZAZOLES AND USE THEREOF AS RAF KINASE INHIBITORS Chiron Corporation (US) 2005-01-26 — — EP disclosed
EP-1446110-A2 ORGANOSULFUR INHIBITORS OF TYROSINE PHOSPHATASES Structural Bioinformatics Inc. (US) 2004-08-18 — — 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
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 (6 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 ALDH1A1 1216/4885TSHR 3584/4885ACHE 4649/4885
US-20040087626-A1 Substituted benz-azoles and methods of their use as inhibitors of Raf kinase BRAF, RAF1, ARAF ALDH1A1 1008/4885TSHR 3487/4885ACHE 4453/4885
US-20120288501-A1 SUBSTITUTED BENZAZOLES AND METHODS OF THEIR USE AS INHIBITORS OF RAF KINASE BRAF, RAF1, ARAF ALDH1A1 1216/4885TSHR 3584/4885ACHE 4649/4885
US-20100196368-A1 SUBSTITUTED BENZ-AZOLES AND METHODS OF THEIR USE AS INHIBITORS OF RAF KINASE BRAF, RAF1, ARAF ALDH1A1 1008/4885TSHR 3487/4885ACHE 4453/4885
US-20050065118-A1 Organosulfur inhibitors of tyrosine phosphatases PTPRS, PTPRJ, PTPRCAP ALDH1A1 961/4885TSHR 1917/4885ACHE 4475/4885
US-20070299039-A1 Substituted benz-azoles and methods of their use as inhibitors of Raf kinase BRAF, RAF1, ARAF ALDH1A1 1008/4885TSHR 3487/4885ACHE 4453/4885

“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.