Sugi Predict

Sugi Predict / Compounds / SCHEMBL1877758

SCHEMBL1877758

SCHEMBL1877758

C[C@H](OCc1ccccc1)C(F)(F)F

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ TSHR P16473 2/20 0.43
▸ TACR1 P25103 1/20 0.42
▸ IDO1 P14902 1/20 0.40
▸ SLC1A3 P43003 2/20 0.40
▸ SLC1A2 P43004 2/20 0.40
▸ SLC1A1 P43005 2/20 0.40
▸ MAPT P10636 2/20 0.40
▸ MEN1 O00255 1/20 0.40
▸ CYP1A2 P05177 1/20 0.40
▸ CYP2D6 P10635 1/20 0.40
▸ CYP2C9 P11712 1/20 0.40
▸ CYP2C19 P33261 1/20 0.40
▸ KMT2A Q03164 1/20 0.40
▸ AGXT P21549 1/20 0.39
▸ RCE1 Q9Y256 1/20 0.39
▸ ALDH1A1 P00352 2/20 0.38
▸ SLC6A2 P23975 3/20 0.38
▸ SLC6A4 P31645 2/20 0.38
▸ SLC6A3 Q01959 2/20 0.38
▸ TAAR1 Q96RJ0 2/20 0.38

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
SCHEMBL19451402 0.83 TACR1 (0.42) TSHRTACR1IDO1SLC1A3SLC1A2
SCHEMBL20644255 0.83 TACR1 (0.42) TSHRTACR1IDO1SLC1A3SLC1A2
SCHEMBL11911980 0.82 TSHR (0.44) TSHRIDO1SLC1A3SLC1A2SLC1A1
SCHEMBL12162627 0.82 TSHR (0.44) TSHRIDO1SLC1A3SLC1A2SLC1A1
SCHEMBL16326323 0.82 TSHR (0.44) TSHRIDO1SLC1A3SLC1A2SLC1A1
SCHEMBL14814106 0.80 IDO1 (0.51) IDO1AGXTTAAR1MAOA
SCHEMBL14814107 0.80 IDO1 (0.51) IDO1AGXTTAAR1MAOA
SCHEMBL3922901 0.79 TSHR (0.46) TSHRTACR1IDO1SLC1A3SLC1A2
SCHEMBL14814486 0.79 CYP3A4 (0.50) TSHRTACR1IDO1AGXTMAOA
SCHEMBL14814484 0.79 CYP3A4 (0.50) TSHRTACR1IDO1AGXTMAOA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2299813-B1 BRANCHED 3- AND 6-SUBSTITUTED QUINOLINES AS CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2015-12-16 — — EP claimed
US-8377955-B2 Branched 3- and 6-substituted quinolines as CGRP receptors antagonists Merck, Sharp & Dohme, Corp. (US) 2013-02-19 — — US claimed
US-20110105549-A1 BRANCHED 3- AND 6-SUBSTITUTED QUINOLINES AS CGRP RECEPTORS ANTAGONISTS MERCK SHARP & DOHME LLC 2011-05-05 — — US claimed
EP-2299813-B1 BRANCHED 3- AND 6-SUBSTITUTED QUINOLINES AS CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2015-12-16 — — EP disclosed
US-8377955-B2 Branched 3- and 6-substituted quinolines as CGRP receptors antagonists Merck, Sharp & Dohme, Corp. (US) 2013-02-19 — — US disclosed
US-20110105549-A1 BRANCHED 3- AND 6-SUBSTITUTED QUINOLINES AS CGRP RECEPTORS ANTAGONISTS MERCK SHARP & DOHME LLC 2011-05-05 — — 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 (1 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-20110105549-A1 BRANCHED 3- AND 6-SUBSTITUTED QUINOLINES AS CGRP RECEPTORS ANTAGONISTS GALR3, BDKRB2, CCKBR TSHR 835/4885TACR1 73/4885IDO1 1437/4885

“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.