SCHEMBL4037295

SCHEMBL4037295

O=CCc1ccc(NCCBr)cc1

nearest known ligand 0.35

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
MAPT P10636 4/20 0.35
PRSS1 P07477 8/20 0.32
GAA P10253 1/20 0.32
F2 P00734 2/20 0.32
PRSS2 P07478 2/20 0.32
PRSS3 P35030 2/20 0.32
TMPRSS6 Q8IU80 2/20 0.32
ST14 Q9Y5Y6 2/20 0.32
AGER Q15109 1/20 0.32
L3MBTL1 Q9Y468 1/20 0.31
ALDH1A1 P00352 1/20 0.31
DRD2 P14416 1/20 0.31
DRD4 P21917 1/20 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
SCHEMBL6140901 0.76 HRH3 (0.41) MAPTDRD4
SCHEMBL10053347 0.75 MAPT (0.47) MAPTGAAL3MBTL1ALDH1A1
SCHEMBL11238623 0.74 ABL1 (0.46) PRSS1F2PRSS2PRSS3TMPRSS6
SCHEMBL6439791 0.73 LMNA (0.43) DRD4
SCHEMBL6364651 0.72 MAOB (0.40) ALDH1A1
SCHEMBL5500231 0.72 TDP1 (0.50)
SCHEMBL30314739 0.72 AGER (0.45) MAPTGAAAGERL3MBTL1ALDH1A1
SCHEMBL4628332 0.71 TRPA1 (0.46) ALDH1A1
SCHEMBL23375946 0.70 ALDH1A1 (0.52) ALDH1A1
SCHEMBL5272353 0.70 CA12 (0.41) MAPTGAAALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1678157-A4 HETEROCYCLIC COMPOUNDS AND METHODS OF MAKING AND USING THEREOF REDDY US THERAPEUTICS INC (US) 2009-03-18 EP disclosed
EP-1562589-B1 DIAMINOTRIAZOLES USEFUL AS INHIBITORS OF PROTEIN KINASES VERTEX PHARMA (US) 2009-01-07 EP disclosed
US-20080014189-A1 DIAMINOTRIAZOLES USEFUL AS INHIBITORS OF PROTEIN KINASES VERTEX PHARMACEUTICALS INCORPORATED 2008-01-17 US disclosed
US-7279469-B2 Diaminotriazoles useful as inhibitors of protein kinases VERTEX PHARMACEUTICALS INCORPORATED (US) 2007-10-09 US disclosed
EP-1678157-A2 HETEROCYCLIC COMPOUNDS AND METHODS OF MAKING AND USING THEREOF Reddy US Therapeutics, Inc. (US) 2006-07-12 EP disclosed
WO-2005042712-A2 HETEROCYCLIC COMPOUNDS AND METHODS OF MAKING AND USING THEREOF REDDY US THERAPEUTICS, INC. (US) 2005-05-12 WO disclosed
WO-2005042509-A1 7-`(7-ALKOXY)-CHROM-3-EN-6-YL!-HEPTATRIENOIC ACID AND 7-`(3­ALKOXY)-5,6-DIHYDRONAPHTHALEN-2-YL!-HEPTATRIENOIC ACID DERIVATIVES MODULATORS ALLERGAN, INC. (US) 2005-05-12 WO disclosed
WO-2005040163-A1 HETEROCYCLIC COMPOUNDS THAT BLOCK THE EFFECTS OF ADVANCED GLYCATION END PRODUCTS (AGE) DR. REDDY'S LABORATORIES LTD (IN) 2005-05-06 WO disclosed
US-20040214817-A1 Diaminotriazoles useful as inhibitors of protein kinases VERTEX PHARMACEUTICALS INCORPORATED 2004-10-28 US 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 (2 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-20080014189-A1 DIAMINOTRIAZOLES USEFUL AS INHIBITORS OF PROTEIN KINASES MAP3K20, MAP3K1, MAP3K5 MAPT 937/4885PRSS1 1709/4885GAA 1264/4885
US-20040214817-A1 Diaminotriazoles useful as inhibitors of protein kinases MAP3K20, MAP3K1, MAP3K5 MAPT 937/4885PRSS1 1709/4885GAA 1264/4885

“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.