SCHEMBL2216478

SCHEMBL2216478

O=C(O)c1cncnc1Oc1cc(Cl)ccc1Cl

nearest known ligand 0.69

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
GPBAR1 Q8TDU6 17/20 0.69
CYP1A2 P05177 1/20 0.58
CYP3A4 P08684 1/20 0.58
CYP2D6 P10635 1/20 0.58
CYP2C9 P11712 1/20 0.58
CYP2C19 P33261 1/20 0.58
CCR2 P41597 1/20 0.47
ALDH1A1 P00352 1/20 0.46
TP53 P04637 1/20 0.46
MEN1 O00255 1/20 0.45
HTT P42858 1/20 0.45
KMT2A Q03164 1/20 0.45

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
SCHEMBL2215954 0.83 GPBAR1 (0.61) GPBAR1CYP1A2CYP3A4CYP2D6CYP2C9
SCHEMBL27902547 0.81 GPBAR1 (0.57) GPBAR1CYP1A2CYP3A4CYP2D6CYP2C9
SCHEMBL27885552 0.81 GPBAR1 (0.58) GPBAR1CYP1A2CYP3A4CYP2D6CYP2C9
SCHEMBL27902519 0.81 GPBAR1 (0.56) GPBAR1CYP1A2CYP3A4CYP2D6CYP2C9
SCHEMBL27902548 0.80 GPBAR1 (0.58) GPBAR1CYP1A2CYP3A4CYP2D6CYP2C9
SCHEMBL2333808 0.80 GPBAR1 (0.49) GPBAR1CYP1A2CYP3A4CYP2D6CYP2C9
SCHEMBL2216993 0.79 GPBAR1 (0.62) GPBAR1CCR2ALDH1A1TP53
SCHEMBL2335696 0.79 GPBAR1 (0.60) GPBAR1CYP1A2CYP3A4CYP2D6CYP2C9
SCHEMBL28802442 0.78 GPBAR1 (0.53) GPBAR1CYP1A2CYP3A4CYP2D6CYP2C9
SCHEMBL5111974 0.77 TDP1 (0.70) GPBAR1CYP1A2CYP2C9CYP2C19ALDH1A1

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
EP-2526096-B1 4-PHENOXY-NICOTINAMIDE OR 4-PHENOXY-PYRIMIDINE-5-CARBOXAMIDE COMPOUNDS HOFFMANN LA ROCHE (CH) 2015-04-22 EP claimed
US-8729091-B2 4-phenoxy-nicotinamide or 4-phenoxy-pyrimidine-5-carboxamide compounds HOFFMANN-LA ROCHE INC. (US) 2014-05-20 US claimed
US-20130150372-A1 4-PHENOXY-NICOTINAMIDE OR 4-PHENOXY-PYRIMIDINE-5-CARBOXAMIDE COMPOUNDS HOFFMANN-LA ROCHE INC. (US) 2013-06-13 US claimed
EP-2526096-B1 4-PHENOXY-NICOTINAMIDE OR 4-PHENOXY-PYRIMIDINE-5-CARBOXAMIDE COMPOUNDS HOFFMANN LA ROCHE (CH) 2015-04-22 EP disclosed
US-8729091-B2 4-phenoxy-nicotinamide or 4-phenoxy-pyrimidine-5-carboxamide compounds HOFFMANN-LA ROCHE INC. (US) 2014-05-20 US disclosed
US-20130150372-A1 4-PHENOXY-NICOTINAMIDE OR 4-PHENOXY-PYRIMIDINE-5-CARBOXAMIDE COMPOUNDS HOFFMANN-LA ROCHE INC. (US) 2013-06-13 US disclosed
US-8420647-B2 4-phenoxy-nicotinamide or 4-phenoxy-pyrimidine-5-carboxamide compounds HOFFMANN-LA ROCHE INC. (US) 2013-04-16 US disclosed
CN-102850321-A Aroxylpyrimidine formamide or aroxylpyridine formamide compound and its preparation method, pharmaceutical composition, and application SHANGHAI INST MATERIA MEDICA 2013-01-02 CN disclosed
WO-2011089099-A1 4-PHENOXY-NICOTINAMIDE OR 4-PHENOXY-PYRIMIDINE-5-CARBOXAMIDE COMPOUNDS F. HOFFMANN-LA ROCHE AG (CH) 2011-07-28 WO disclosed
US-20110178089-A1 4-PHENOXY-NICOTINAMIDE OR 4-PHENOXY-PYRIMIDINE-5-CARBOXAMIDE COMPOUNDS HOFFMANN-LA ROCHE, INC. 2011-07-21 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-20130150372-A1 4-PHENOXY-NICOTINAMIDE OR 4-PHENOXY-PYRIMIDINE-5-CARBOXAMIDE COMPOUNDS P2RY1, GPBAR1, ADORA1 GPBAR1 2/4885CYP1A2 520/4885CYP3A4 1133/4885
US-20110178089-A1 4-PHENOXY-NICOTINAMIDE OR 4-PHENOXY-PYRIMIDINE-5-CARBOXAMIDE COMPOUNDS P2RY1, GPBAR1, ADORA1 GPBAR1 2/4885CYP1A2 520/4885CYP3A4 1133/4885

“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.