Sugi Predict

Sugi Predict / Compounds / SCHEMBL4555730

SCHEMBL4555730

SCHEMBL4555730

CCc1cc2c(c(C(F)(F)F)c1)NC(=O)C2=O

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CES1 P23141 5/20 0.51
▸ HTR2A P28223 5/20 0.40
▸ HTR2C P28335 5/20 0.40
▸ HTR2B P41595 5/20 0.40
▸ TGM2 P21980 2/20 0.40
▸ DNMT1 P26358 1/20 0.40
▸ ALDH1A1 P00352 3/20 0.38
▸ ALDH2 P05091 1/20 0.38
▸ ALDH3A1 P30838 1/20 0.38
▸ CYP3A4 P08684 1/20 0.36
▸ DAO P14920 2/20 0.33
▸ SMN1; SMN2 Q16637 2/20 0.33
▸ NSD2 O96028 1/20 0.33
▸ BCHE P06276 1/20 0.33
▸ NPC1 O15118 1/20 0.33
▸ LMNA P02545 1/20 0.33
▸ MAPT P10636 1/20 0.33
▸ MAPK1 P28482 1/20 0.33
▸ RAB9A P51151 1/20 0.33
▸ L3MBTL1 Q9Y468 1/20 0.33

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
SCHEMBL4554137 0.79 ALDH1A1 (0.57) CES1HTR2AHTR2CHTR2BTGM2
SCHEMBL4555257 0.77 CES1 (0.57) CES1TGM2DNMT1ALDH1A1ALDH2
SCHEMBL28070739 0.77 CES1 (0.59) CES1HTR2AHTR2CHTR2BTGM2
SCHEMBL4555823 0.76 CES1 (0.66) CES1TGM2DNMT1ALDH1A1ALDH2
SCHEMBL4555546 0.76 CES1 (0.56) CES1TGM2DNMT1ALDH1A1ALDH2
SCHEMBL4553741 0.73 CES1 (0.41) CES1TGM2DNMT1ALDH1A1ALDH2
Butane SCHEMBL28094097 0.72 CES1 (0.84) CES1ALDH1A1DAONSD2BCHE
SCHEMBL4555834 0.71 CES1 (0.58) CES1TGM2DNMT1ALDH1A1DAO
Ethane SCHEMBL28094093 0.69 CES1 (0.93) CES1ALDH1A1DAONSD2BCHE
SCHEMBL594546 0.68 CES1 (1.00) CES1TGM2DNMT1ALDH1A1DAO

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
EP-2134692-A2 QUINOLINE DERIVATIVES AND PHARMACEUTICAL COMPOSITIONS COMPRISING THEM FOR SELECTIN INHIBITION Wyeth a Corporation of the State of Delaware (US) 2009-12-23 — — EP disclosed
US-20080275057-A1 Compounds with anti-cancer activity CANBAS CO., LTD. (JP) 2008-11-06 — — US disclosed
US-20080255192-A1 2-(1-(4-chlorophenyl)cyclopropyl)-3-hydroxy-8-(trifluoromethoxy)quinoline-4-carboxylic acid; antiinflammtory agents; antagonists of the mammalian adhesion proteins WYETH (US) 2008-10-16 — — US disclosed
WO-2008121817-A2 QUINOLINE DERIVATIVES AND PHARMACEUTICAL COMPOSITIONS COMPRISING THEM FOR SELECTIN INHIBITION WYETH (US) 2008-10-09 — — WO 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-20080275057-A1 Compounds with anti-cancer activity CDKN1A, CDC25C, DDB1 CES1 2631/4885HTR2A 4847/4885HTR2C 4311/4885
US-20080255192-A1 2-(1-(4-chlorophenyl)cyclopropyl)-3-hydroxy-8-(trifluoromethoxy)quinoline-4-carboxylic acid; antiinflammtory agents; antagonists of the mammalian adhesion proteins VCAM1, ICAM1, SELE CES1 1128/4885HTR2A 627/4885HTR2C 661/4885

“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.