SCHEMBL5532289

SCHEMBL5532289

Cc1cc(C(C)C)c(OCC#N)cc1Cl

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
POLB P06746 4/20 0.42
ALOX15 P16050 1/20 0.42
HTT P42858 1/20 0.42
GAA P10253 5/20 0.41
SMN1; SMN2 Q16637 3/20 0.41
TSHR P16473 2/20 0.41
MAPK1 P28482 1/20 0.41
LMNA P02545 3/20 0.41
RAB9A P51151 1/20 0.34
SLC22A12 Q96S37 1/20 0.34
CGAS Q8N884 1/20 0.33
MAPT P10636 1/20 0.33
ADRA2A P08913 2/20 0.33
ADRA2B P18089 2/20 0.33
ADRA2C P18825 2/20 0.33
HTR2C P28335 2/20 0.33
DRD3 P35462 2/20 0.33
OPRK1 P41145 2/20 0.33
NR1I2 O75469 1/20 0.33
ADORA3 P0DMS8 1/20 0.33

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
SCHEMBL1493906 0.83 P2RX3 (0.47) POLBALOX15HTTGAATSHR
SCHEMBL20177154 0.81 ADRA1A (0.38) POLBALOX15HTTGAASMN1; SMN2
SCHEMBL5529615 0.81 LMNA (0.45) POLBALOX15HTTGAASMN1; SMN2
SCHEMBL14599985 0.78 P2RX3 (0.46) POLBGAASMN1; SMN2LMNARAB9A
SCHEMBL19364184 0.76 P2RX3 (0.42) POLBGAASMN1; SMN2LMNAMAPT
SCHEMBL12129212 0.75 TSHR (0.52) POLBHTTGAASMN1; SMN2TSHR
SCHEMBL12781815 0.74 POLB (0.55) POLBGAASMN1; SMN2TSHRMAPK1
SCHEMBL25484238 0.74 ALDH1A1 (0.50) SMN1; SMN2TSHRMAPTALDH1A1KDM4E
SCHEMBL18959730 0.74 ALDH1A1 (0.40) POLBGAASMN1; SMN2LMNAMAPT
SCHEMBL1494014 0.72 BRPF1 (0.31) ALDH1A1HSD17B10

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 2392/4885ALOX15 2441/4885HTT 3590/4885
US-20110077242-A1 DIAMINOPYRIMIDINES AS P2X3 AND P2X2/3 ANTAGONISTS P2RX3, P2RX6, P2RX2 POLB 2735/4885ALOX15 2861/4885HTT 3153/4885
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 2698/4885ALOX15 1908/4885HTT 4271/4885
US-20170096404-A1 DIAMINOPYRIMIDINES AS P2X3 AND P2X2/3 ANTAGONISTS P2RX3, P2RX6, P2RX2 POLB 2392/4885ALOX15 2441/4885HTT 3590/4885
US-20130225570-A1 METHODS OF USING DIAMINOPYRIMIDINE P2X3 AND P2X2/3 RECEPTOR MODULATORS FOR TREATMENT OF RESPIRATORY AND GASTROINTESTINAL DISEASES P2RX3, P2RX2, P2RX1 POLB 2957/4885ALOX15 1823/4885HTT 4327/4885
US-20160271131-A1 METHODS OF USING DIAMINOPYRIMIDINE P2X3 AND P2X2/3 RECEPTOR MODULATORS FOR TREATMENT OF RESPIRATORY AND GASTROINTESTINAL DISEASES P2RX3, P2RX2, P2RX1 POLB 2957/4885ALOX15 1823/4885HTT 4327/4885
US-20140357629-A1 DIAMINOPYRIMIDINES AS P2X3 AND P2X2/3 ANTAGONISTS P2RX3, P2RX6, P2RX2 POLB 2735/4885ALOX15 2861/4885HTT 3153/4885

“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.