SCHEMBL5531032

SCHEMBL5531032

Cc1cc(I)c(OCC#N)cc1I

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ POLB P06746 2/20 0.37
▸ ALDH1A1 P00352 5/20 0.35
▸ GAA P10253 2/20 0.35
▸ SMN1; SMN2 Q16637 3/20 0.34
▸ LMNA P02545 3/20 0.34
▸ MAPT P10636 2/20 0.34
▸ KDM4E B2RXH2 1/20 0.34
▸ ALDH2 P05091 1/20 0.34
▸ GLA P06280 1/20 0.34
▸ HPGD P15428 1/20 0.34
▸ HSD17B10 Q99714 1/20 0.34
▸ L3MBTL1 Q9Y468 1/20 0.34
▸ CA12 O43570 1/20 0.32
▸ CA1 P00915 1/20 0.32
▸ CA9 Q16790 1/20 0.32
▸ TP53 P04637 1/20 0.32
▸ MEN1 O00255 1/20 0.32
▸ KMT2A Q03164 1/20 0.32
▸ ALOX15 P16050 1/20 0.31
▸ HTT P42858 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
SCHEMBL1494241 0.83 HTR2A (0.42) POLBALDH1A1GAASMN1; SMN2LMNA
SCHEMBL12758970 0.77 POLB (0.33) POLBALOX15HTT
SCHEMBL24327309 0.76 LMNA (0.36) POLBALDH1A1GAASMN1; SMN2LMNA
SCHEMBL2969363 0.73 SMN1; SMN2 (0.39) POLBALDH1A1SMN1; SMN2LMNAKDM4E
SCHEMBL6373040 0.73 SSTR4 (0.36) POLBALDH1A1GAASMN1; SMN2LMNA
SCHEMBL3916883 0.72 ALOX5AP (0.31) POLB
SCHEMBL14566650 0.71 TAAR1 (0.44) POLBALDH1A1GAASMN1; SMN2LMNA
SCHEMBL2485209 0.70 P2RX3 (0.50) LMNA
SCHEMBL13171441 0.69 THRA (0.44) LMNAMAPTMEN1KMT2A
SCHEMBL5531158 0.69 HTR2A (0.46) POLBGAALMNAMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20180141919-A1 DIAMINOPYRIMIDINES AS P2X3 AND P2X2/3 ANTAGONISTS ROCHE PALO ALTO LLC (US) 2018-05-24 — — US disclosed
US-20170096404-A1 DIAMINOPYRIMIDINES AS P2X3 AND P2X2/3 ANTAGONISTS ROCHE PALO ALTO LLC (US) 2017-04-06 — — US disclosed
US-9556127-B2 Diaminopyrimidines as P2X3 and P2X2/3 antagonists ROCHE PALO ALTO LLC (US) 2017-01-31 — — US disclosed
US-20160271131-A1 METHODS OF USING DIAMINOPYRIMIDINE P2X3 AND P2X2/3 RECEPTOR MODULATORS FOR TREATMENT OF RESPIRATORY AND GASTROINTESTINAL DISEASES ROCHE PALO ALTO LLC (US) 2016-09-22 — — US disclosed
US-20140357629-A1 DIAMINOPYRIMIDINES AS P2X3 AND P2X2/3 ANTAGONISTS ROCHE PALO ALTO LLC (US) 2014-12-04 — — US disclosed
US-8846705-B2 Diaminopyrimidines as P2X3 and P2X2/3 antagonists ROCHE PALO ALTO LLC (US) 2014-09-30 — — US disclosed
US-8524725-B2 Methods of using diaminopyrimidine as P2X3 and P2X⅔ receptor modulators for treatment of respiratory and gastrointestinal diseases ROCHE PALO ALTO LLC (US) 2013-09-03 — — US disclosed
US-20130225570-A1 METHODS OF USING DIAMINOPYRIMIDINE P2X3 AND P2X2/3 RECEPTOR MODULATORS FOR TREATMENT OF RESPIRATORY AND GASTROINTESTINAL DISEASES ROCHE PALO ALTO LLC (US) 2013-08-29 — — US disclosed
US-20120122859-A1 METHODS OF USING DIAMINOPYRIMIDINE AS P2X3 AND P2X2/3 RECEPTOR MODULATORS FOR TREATMENT OF RESPIRATORY AND GASTROINTESTINAL DISEASES ROCHE PALO ALTO LLC. 2012-05-17 — — US disclosed
US-20110077242-A1 DIAMINOPYRIMIDINES AS P2X3 AND P2X2/3 ANTAGONISTS ROCHE PALO ALTO LLC 2011-03-31 — — 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 (7 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-20180141919-A1 DIAMINOPYRIMIDINES AS P2X3 AND P2X2/3 ANTAGONISTS P2RX3, P2RX6, P2RX2 POLB 2392/4885ALDH1A1 2017/4885GAA 2623/4885
US-20110077242-A1 DIAMINOPYRIMIDINES AS P2X3 AND P2X2/3 ANTAGONISTS P2RX3, P2RX6, P2RX2 POLB 2735/4885ALDH1A1 2077/4885GAA 2503/4885
US-20120122859-A1 METHODS OF USING DIAMINOPYRIMIDINE AS P2X3 AND P2X2/3 RECEPTOR MODULATORS FOR TREATMENT OF RESPIRATORY AND GASTROINTESTINAL DISEASES P2RX3, P2RX2, P2RX6 POLB 2698/4885ALDH1A1 2007/4885GAA 3192/4885
US-20170096404-A1 DIAMINOPYRIMIDINES AS P2X3 AND P2X2/3 ANTAGONISTS P2RX3, P2RX6, P2RX2 POLB 2392/4885ALDH1A1 2017/4885GAA 2623/4885
US-20130225570-A1 METHODS OF USING DIAMINOPYRIMIDINE P2X3 AND P2X2/3 RECEPTOR MODULATORS FOR TREATMENT OF RESPIRATORY AND GASTROINTESTINAL DISEASES P2RX3, P2RX2, P2RX1 POLB 2957/4885ALDH1A1 2230/4885GAA 3079/4885
US-20160271131-A1 METHODS OF USING DIAMINOPYRIMIDINE P2X3 AND P2X2/3 RECEPTOR MODULATORS FOR TREATMENT OF RESPIRATORY AND GASTROINTESTINAL DISEASES P2RX3, P2RX2, P2RX1 POLB 2957/4885ALDH1A1 2230/4885GAA 3079/4885
US-20140357629-A1 DIAMINOPYRIMIDINES AS P2X3 AND P2X2/3 ANTAGONISTS P2RX3, P2RX6, P2RX2 POLB 2735/4885ALDH1A1 2077/4885GAA 2503/4885

“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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