SCHEMBL5525811

SCHEMBL5525811

COc1cc(C=O)c(C(C)Cc2ccccc2)cc1C

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TAS1R3 Q7RTX0 1/20 0.40
TAS1R1 Q7RTX1 1/20 0.40
MEN1 O00255 1/20 0.40
KMT2A Q03164 1/20 0.40
TAAR1 Q96RJ0 1/20 0.40
ALDH1A1 P00352 4/20 0.38
KDM4E B2RXH2 2/20 0.38
TSHR P16473 2/20 0.38
TDP1 Q9NUW8 1/20 0.38
ERN1 O75460 3/20 0.38
MAPT P10636 2/20 0.37
F2 P00734 1/20 0.37
PPARG P37231 1/20 0.36
PPARA Q07869 1/20 0.36
LMNA P02545 1/20 0.36
HPGD P15428 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
L3MBTL1 Q9Y468 1/20 0.36
CYP3A4 P08684 1/20 0.36
GAA P10253 1/20 0.36

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
SCHEMBL1494045 0.91 ALDH1A1 (0.45) TAS1R3TAS1R1MEN1KMT2ATAAR1
SCHEMBL5525796 0.77 HTR2A (0.41) TAS1R3TAS1R1ALDH1A1KDM4ETSHR
SCHEMBL5525816 0.77 TAS1R3 (0.44) TAS1R3TAS1R1TAAR1ALDH1A1KDM4E
SCHEMBL16918766 0.77 HTR2A (0.39) TAS1R3TAS1R1F2PPARGPPARA
SCHEMBL5527545 0.77 ALDH1A1 (0.50) MEN1KMT2AALDH1A1KDM4ETSHR
SCHEMBL5567608 0.76 KMT2A (0.42) MEN1KMT2ATAAR1MAPTF2
SCHEMBL27719115 0.72 ALDH1A1 (0.39) MEN1KMT2ATAAR1ALDH1A1KDM4E
SCHEMBL20982624 0.70 ERN1 (0.59) ALDH1A1KDM4ETSHRTDP1ERN1
SCHEMBL28988462 0.70 ALDH1A1 (0.46) ALDH1A1KDM4ETSHRTDP1ERN1
SCHEMBL18232228 0.69 ALDH1A1 (0.61) ALDH1A1KDM4ETSHRTDP1ERN1

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 TAS1R3 584/4885TAS1R1 1153/4885MEN1 4113/4885
US-20110077242-A1 DIAMINOPYRIMIDINES AS P2X3 AND P2X2/3 ANTAGONISTS P2RX3, P2RX6, P2RX2 TAS1R3 562/4885TAS1R1 1000/4885MEN1 3820/4885
US-20120122859-A1 METHODS OF USING DIAMINOPYRIMIDINE AS P2X3 AND P2X2/3 RECEPTOR MODULATORS FOR TREATMENT OF RESPIRATORY AND GASTROINTESTINAL DISEASES P2RX3, P2RX2, P2RX6 TAS1R3 290/4885TAS1R1 463/4885MEN1 4461/4885
US-20170096404-A1 DIAMINOPYRIMIDINES AS P2X3 AND P2X2/3 ANTAGONISTS P2RX3, P2RX6, P2RX2 TAS1R3 584/4885TAS1R1 1153/4885MEN1 4113/4885
US-20130225570-A1 METHODS OF USING DIAMINOPYRIMIDINE P2X3 AND P2X2/3 RECEPTOR MODULATORS FOR TREATMENT OF RESPIRATORY AND GASTROINTESTINAL DISEASES P2RX3, P2RX2, P2RX1 TAS1R3 253/4885TAS1R1 440/4885MEN1 4354/4885
US-20160271131-A1 METHODS OF USING DIAMINOPYRIMIDINE P2X3 AND P2X2/3 RECEPTOR MODULATORS FOR TREATMENT OF RESPIRATORY AND GASTROINTESTINAL DISEASES P2RX3, P2RX2, P2RX1 TAS1R3 253/4885TAS1R1 440/4885MEN1 4354/4885
US-20140357629-A1 DIAMINOPYRIMIDINES AS P2X3 AND P2X2/3 ANTAGONISTS P2RX3, P2RX6, P2RX2 TAS1R3 562/4885TAS1R1 1000/4885MEN1 3820/4885

“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.