SCHEMBL2485209

SCHEMBL2485209

COc1cc(C(C)C)c(OCC#N)cc1I

nearest known ligand 0.50

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
P2RX3 P56373 15/20 0.50
P2RX2 Q9UBL9 15/20 0.50
HTR1A P08908 2/20 0.42
HTR2A P28223 2/20 0.42
HTR2C P28335 2/20 0.42
HTR2B P41595 2/20 0.42
CYP1A2 P05177 1/20 0.42
CYP3A4 P08684 1/20 0.42
CYP2D6 P10635 1/20 0.42
TSHR P16473 1/20 0.42
NFKB1 P19838 1/20 0.42
PMP22 Q01453 2/20 0.41
LMNA P02545 1/20 0.41

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
SCHEMBL19364184 0.87 P2RX3 (0.42) P2RX3P2RX2HTR2ACYP1A2LMNA
SCHEMBL1494334 0.86 P2RX3 (0.39) P2RX3P2RX2HTR1AHTR2AHTR2C
SCHEMBL1494241 0.85 HTR2A (0.42) P2RX3P2RX2HTR1AHTR2AHTR2C
SCHEMBL1494087 0.85 P2RX3 (0.47) P2RX3P2RX2HTR2A
SCHEMBL14599985 0.83 P2RX3 (0.46) P2RX3P2RX2HTR2CCYP1A2CYP2D6
SCHEMBL1493906 0.82 P2RX3 (0.47) P2RX3P2RX2HTR2AHTR2CTSHR
SCHEMBL20183061 0.82 ALOX15 (0.40) P2RX3P2RX2CYP3A4LMNA
SCHEMBL4933044 0.81 P2RX3 (0.36) P2RX3P2RX2HTR1AHTR2AHTR2C
SCHEMBL12205020 0.80 P2RX3 (0.53) P2RX3P2RX2HTR1AHTR2AHTR2C
SCHEMBL12832328 0.78 P2RX3 (0.34) P2RX3P2RX2LMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1926716-B1 PROCESS FOR SYNTHESIS OF ARYLOXY DIAMINOPYRIMIDINES HOFFMANN LA ROCHE (CH) 2011-10-19 EP disclosed
US-7741484-B2 Process for synthesis of phenoxy diaminopyrimidine derivatives ROCHE PALO ALTO LLC (US) 2010-06-22 US disclosed
US-7741484-B2 Process for synthesis of phenoxy diaminopyrimidine derivatives ROCHE PALO ALTO LLC (US) 2010-06-22 US disclosed
US-7741484-B2 Process for synthesis of phenoxy diaminopyrimidine derivatives ROCHE PALO ALTO LLC (US) 2010-06-22 US disclosed
WO-2008104474-A1 DIAMINOPYRIMIDINES F. HOFFMANN-LA ROCHE AG (CH) 2008-09-04 WO disclosed
WO-2008104474-A1 DIAMINOPYRIMIDINES F. HOFFMANN-LA ROCHE AG (CH) 2008-09-04 WO disclosed
US-20080207655-A1 Diaminopyrimidines as P2X3 and P2X2/3 modulators ROCHE PALO ALTO LLC 2008-08-28 US disclosed
US-20080207655-A1 Diaminopyrimidines as P2X3 and P2X2/3 modulators ROCHE PALO ALTO LLC 2008-08-28 US disclosed
US-20080207655-A1 Diaminopyrimidines as P2X3 and P2X2/3 modulators ROCHE PALO ALTO LLC 2008-08-28 US disclosed
EP-1926716-A1 PROCESS FOR SYNTHESIS OF ARYLOXY DIAMINOPYRIMIDINES F.HOFFMANN-LA ROCHE AG (CH) 2008-06-04 EP disclosed
WO-2007025898-A1 PROCESS FOR SYNTHESIS OF ARYLOXY DIAMINOPYRIMIDINES F. HOFFMANN-LA ROCHE AG (CH) 2007-03-08 WO disclosed
US-20070049751-A1 Process for synthesis of phenoxy diaminopyrimidine derivatives ROCHE PALO ALTO LLC 2007-03-01 US disclosed
US-20070049751-A1 Process for synthesis of phenoxy diaminopyrimidine derivatives ROCHE PALO ALTO LLC 2007-03-01 US disclosed
US-20070049751-A1 Process for synthesis of phenoxy diaminopyrimidine derivatives ROCHE PALO ALTO LLC 2007-03-01 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 (2 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-20080207655-A1 Diaminopyrimidines as P2X3 and P2X2/3 modulators P2RX3, P2RX2, P2RX6 P2RX3 1/4885P2RX2 2/4885HTR1A 112/4885
US-20070049751-A1 Process for synthesis of phenoxy diaminopyrimidine derivatives TPO, DPYD, DHPS P2RX3 2368/4885P2RX2 2113/4885HTR1A 2982/4885

“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.