SCHEMBL5530265

SCHEMBL5530265

COc1cc(C2=NC(C)(C)CO2)c(C(C)Cc2ccccc2)cc1C

nearest known ligand 0.44

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 1/20 0.34
P2RX7 Q99572 2/20 0.34
HRH3 Q9Y5N1 1/20 0.34
ALDH1A1 P00352 1/20 0.33
HTT P42858 1/20 0.33
ATM Q13315 1/20 0.33
HTR2A P28223 1/20 0.32
CYP2D6 P10635 1/20 0.32
CYP2C19 P33261 1/20 0.32

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
SCHEMBL1494053 0.93 KDM4E (0.36) KDM4EHRH3ALDH1A1HTTATM
SCHEMBL12758838 0.78 F2 (0.32) P2RX7ALDH1A1HTR2A
SCHEMBL4764909 0.76 KDM4E (0.37) KDM4EALDH1A1HTTATMCYP2D6
SCHEMBL5532361 0.75 KDM4E (0.41) KDM4EALDH1A1HTT
SCHEMBL18430723 0.73 TUBB4A (0.41) KDM4EHTR2A
SCHEMBL5525796 0.71 HTR2A (0.41) KDM4EALDH1A1HTR2ACYP2D6CYP2C19
SCHEMBL6300208 0.71 KDM4E (0.39) KDM4EHRH3ALDH1A1HTTATM
SCHEMBL12832326 0.70 ALDH1A1 (0.33) KDM4EALDH1A1HTR2A
SCHEMBL29527964 0.70 KDM4E (0.50) KDM4EALDH1A1HTTATM
SCHEMBL540 0.70 KDM4E (0.50) KDM4EALDH1A1HTTATM

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 KDM4E 3345/4885P2RX7 5/4885HRH3 118/4885
US-20110077242-A1 DIAMINOPYRIMIDINES AS P2X3 AND P2X2/3 ANTAGONISTS P2RX3, P2RX6, P2RX2 KDM4E 3565/4885P2RX7 5/4885HRH3 108/4885
US-20120122859-A1 METHODS OF USING DIAMINOPYRIMIDINE AS P2X3 AND P2X2/3 RECEPTOR MODULATORS FOR TREATMENT OF RESPIRATORY AND GASTROINTESTINAL DISEASES P2RX3, P2RX2, P2RX6 KDM4E 3968/4885P2RX7 6/4885HRH3 37/4885
US-20170096404-A1 DIAMINOPYRIMIDINES AS P2X3 AND P2X2/3 ANTAGONISTS P2RX3, P2RX6, P2RX2 KDM4E 3345/4885P2RX7 5/4885HRH3 118/4885
US-20130225570-A1 METHODS OF USING DIAMINOPYRIMIDINE P2X3 AND P2X2/3 RECEPTOR MODULATORS FOR TREATMENT OF RESPIRATORY AND GASTROINTESTINAL DISEASES P2RX3, P2RX2, P2RX1 KDM4E 3901/4885P2RX7 5/4885HRH3 35/4885
US-20160271131-A1 METHODS OF USING DIAMINOPYRIMIDINE P2X3 AND P2X2/3 RECEPTOR MODULATORS FOR TREATMENT OF RESPIRATORY AND GASTROINTESTINAL DISEASES P2RX3, P2RX2, P2RX1 KDM4E 3901/4885P2RX7 5/4885HRH3 35/4885
US-20140357629-A1 DIAMINOPYRIMIDINES AS P2X3 AND P2X2/3 ANTAGONISTS P2RX3, P2RX6, P2RX2 KDM4E 3565/4885P2RX7 5/4885HRH3 108/4885

“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.