Sugi Predict

Sugi Predict / Compounds / SCHEMBL2945555

SCHEMBL2945555

SCHEMBL2945555

OCCCCC#Cc1ccc(C(F)(F)F)cc1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ GABRP O00591 2/20 0.43
▸ GABRD O14764 2/20 0.43
▸ GABRA1 P14867 2/20 0.43
▸ GABRB1 P18505 2/20 0.43
▸ GABRG2 P18507 2/20 0.43
▸ GABRB3 P28472 2/20 0.43
▸ GABRA5 P31644 2/20 0.43
▸ GABRA3 P34903 2/20 0.43
▸ GABRA2 P47869 2/20 0.43
▸ GABRB2 P47870 2/20 0.43
▸ GABRA4 P48169 2/20 0.43
▸ GABRE P78334 2/20 0.43
▸ GABRA6 Q16445 2/20 0.43
▸ GABRG1 Q8N1C3 2/20 0.43
▸ GABRG3 Q99928 2/20 0.43
▸ GABRQ Q9UN88 2/20 0.43
▸ CYP3A4 P08684 2/20 0.42
▸ KDM4E B2RXH2 1/20 0.42
▸ ALDH1A1 P00352 1/20 0.42
▸ CYP1A2 P05177 1/20 0.42

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
SCHEMBL2946865 0.95 GABRP (0.47) GABRPGABRDGABRA1GABRB1GABRG2
SCHEMBL2955184 0.87 GABRP (0.43) GABRPGABRDGABRA1GABRB1GABRG2
SCHEMBL1850254 0.87 GABRP (0.38) GABRPGABRDGABRA1GABRB1GABRG2
SCHEMBL15868574 0.86 KDM4E (0.45) GABRPGABRDGABRA1GABRB1GABRG2
SCHEMBL18452361 0.85 KDM4E (0.53) GABRPGABRDGABRA1GABRB1GABRG2
SCHEMBL9671501 0.83 KDM4E (0.52) GABRPGABRDGABRA1GABRB1GABRG2
SCHEMBL18453785 0.83 KDM4E (0.52) GABRPGABRDGABRA1GABRB1GABRG2
SCHEMBL5045663 0.82 FFAR1 (0.37) GABRPGABRDGABRA1GABRB1GABRG2
SCHEMBL2946792 0.81 HTR2C (0.48) CYP3A4KDM4EALDH1A1CYP1A2MAPT
SCHEMBL3940735 0.81 FFAR1 (0.43) GABRPGABRDGABRA1GABRB1GABRG2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2016145614-A1 TRIAZOLYL PYRIMIDINONE COMPOUNDS AS PDE2 INHIBITORS MERCK SHARP & DOHME CORP. (US) 2016-09-22 — — WO disclosed
US-7759370-B2 Sphingosine-1-phosphate (SIP) receptor agonists Praecis Pharmaceuticals (US) 2010-07-20 — — US disclosed
US-20100009936-A1 CHEMICAL COMPOUNDS PRAECIS PHARMACEUTICALS INCORPORATED (US) 2010-01-14 — — US disclosed
US-20080096938-A1 Immunosuppressants for autoimmune diseases such as multiple sclerosis, transplant rejection; sphingosine-1-phosphate (S1P) receptor agonists; (S)-2-Amino-2-(5-(4-(2-(pentyloxy)ethoxy)-3-(trifluoromethyl)phenyl)-1,3,4-thiadiazol-2-yl)propyl dihydrogen phosphate for example PRAECIS PHARMACEUTICALS INCORPORATED (US) 2008-04-24 — — 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-20080096938-A1 Immunosuppressants for autoimmune diseases such as multiple sclerosis, transplant rejection; sphingosine-1-phosphate (S1P) receptor agonists; (S)-2-Amino-2-(5-(4-(2-(pentyloxy)ethoxy)-3-(trifluoromethyl)phenyl)-1,3,4-thiadiazol-2-yl)propyl dihydrogen phosphate for example S1PR1, S1PR2, S1PR5 GABRP 392/4885GABRD 2194/4885GABRA1 551/4885
US-20100009936-A1 CHEMICAL COMPOUNDS CD4, ICOS, NFATC1 GABRP 85/4885GABRD 486/4885GABRA1 93/4885

“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.