SCHEMBL5525796

SCHEMBL5525796

COc1cc(CO)c(C(C)Cc2ccccc2)cc1C

nearest known ligand 0.43

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
HTR2A P28223 1/20 0.41
KDM4E B2RXH2 1/20 0.39
CYP3A4 P08684 1/20 0.39
GAA P10253 1/20 0.39
ALOX15 P16050 1/20 0.39
TSHR P16473 1/20 0.39
RAB9A P51151 1/20 0.39
ALDH1A1 P00352 1/20 0.39
TAS1R3 Q7RTX0 1/20 0.39
TAS1R1 Q7RTX1 1/20 0.39
CYP2D6 P10635 1/20 0.39
CYP2C19 P33261 1/20 0.39

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
SCHEMBL1494089 0.90 HTR2A (0.44) HTR2AKDM4ECYP3A4GAAALOX15
SCHEMBL12373214 0.84 ALOX15 (0.47) KDM4ECYP3A4GAAALOX15TSHR
SCHEMBL16918766 0.83 HTR2A (0.39) HTR2ATAS1R3TAS1R1
SCHEMBL5782581 0.81 HTR2A (0.40) HTR2AKDM4ECYP3A4GAAALOX15
SCHEMBL5525816 0.78 TAS1R3 (0.44) KDM4ECYP3A4GAAALOX15TSHR
SCHEMBL5525811 0.77 TAS1R3 (0.40) KDM4ECYP3A4GAAALOX15TSHR
SCHEMBL5567608 0.77 KMT2A (0.42) HTR2ARAB9ACYP2D6CYP2C19
SCHEMBL5527470 0.75 P2RX3 (0.59)
SCHEMBL5529568 0.74 ACACB (0.37) KDM4ECYP3A4GAAALOX15TSHR
SCHEMBL18065576 0.71 POLB (0.45) KDM4ECYP3A4GAAALOX15TSHR

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 HTR2A 776/4885KDM4E 3345/4885CYP3A4 1686/4885
US-20110077242-A1 DIAMINOPYRIMIDINES AS P2X3 AND P2X2/3 ANTAGONISTS P2RX3, P2RX6, P2RX2 HTR2A 833/4885KDM4E 3565/4885CYP3A4 1814/4885
US-20120122859-A1 METHODS OF USING DIAMINOPYRIMIDINE AS P2X3 AND P2X2/3 RECEPTOR MODULATORS FOR TREATMENT OF RESPIRATORY AND GASTROINTESTINAL DISEASES P2RX3, P2RX2, P2RX6 HTR2A 841/4885KDM4E 3968/4885CYP3A4 1988/4885
US-20170096404-A1 DIAMINOPYRIMIDINES AS P2X3 AND P2X2/3 ANTAGONISTS P2RX3, P2RX6, P2RX2 HTR2A 776/4885KDM4E 3345/4885CYP3A4 1686/4885
US-20130225570-A1 METHODS OF USING DIAMINOPYRIMIDINE P2X3 AND P2X2/3 RECEPTOR MODULATORS FOR TREATMENT OF RESPIRATORY AND GASTROINTESTINAL DISEASES P2RX3, P2RX2, P2RX1 HTR2A 730/4885KDM4E 3901/4885CYP3A4 1688/4885
US-20160271131-A1 METHODS OF USING DIAMINOPYRIMIDINE P2X3 AND P2X2/3 RECEPTOR MODULATORS FOR TREATMENT OF RESPIRATORY AND GASTROINTESTINAL DISEASES P2RX3, P2RX2, P2RX1 HTR2A 730/4885KDM4E 3901/4885CYP3A4 1688/4885
US-20140357629-A1 DIAMINOPYRIMIDINES AS P2X3 AND P2X2/3 ANTAGONISTS P2RX3, P2RX6, P2RX2 HTR2A 833/4885KDM4E 3565/4885CYP3A4 1814/4885

“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.