Sugi Predict

Sugi Predict / Compounds / SCHEMBL3345516

SCHEMBL3345516

SCHEMBL3345516

NC(F)(C(=O)c1ccccc1)C(F)C(=O)O

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CES1 P23141 4/20 0.53
▸ MLYCD O95822 1/20 0.40
▸ TSHR P16473 4/20 0.39
▸ POLB P06746 1/20 0.39
▸ CYP3A4 P08684 1/20 0.39
▸ PARP1 P09874 1/20 0.39
▸ MAPT P10636 1/20 0.39
▸ CYP2C19 P33261 1/20 0.39
▸ RECQL P46063 1/20 0.39
▸ BLM P54132 1/20 0.39
▸ PMP22 Q01453 1/20 0.39
▸ HSD17B10 Q99714 1/20 0.39
▸ TDP1 Q9NUW8 1/20 0.39
▸ L3MBTL1 Q9Y468 1/20 0.39
▸ HDAC6 Q9UBN7 4/20 0.38
▸ SRC P12931 1/20 0.37
▸ CES2 O00748 2/20 0.37
▸ DAO P14920 1/20 0.37
▸ NAPRT Q6XQN6 1/20 0.37
▸ ALDH1A1 P00352 1/20 0.37

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
SCHEMBL28201206 0.73 CES1 (0.52) CES1MLYCDTSHRPOLBCYP3A4
SCHEMBL3345524 0.72 CES1 (0.50) CES1MLYCDTSHRPOLBCYP3A4
SCHEMBL28868743 0.72 CES1 (0.61) CES1MLYCDTSHRTDP1L3MBTL1
SCHEMBL3134419 0.71 CES1 (0.60) CES1MLYCDTSHRPOLBCYP3A4
SCHEMBL7907262 0.71 CES1 (0.73) CES1MLYCDTSHRPOLBCYP3A4
SCHEMBL669434 0.71 CES1 (0.58) CES1TSHRPOLBCYP3A4PARP1
Benzene SCHEMBL27672585 0.71 CES1 (1.00) CES1MLYCDTSHRCES2DAO
SCHEMBL33083 0.71 CES1 (1.00) CES1MLYCDTSHRCES2DAO
SCHEMBL3345513 0.70 CES1 (0.53) CES1MLYCDTSHRPOLBCYP3A4
SCHEMBL27654155 0.69 CES1 (0.57) CES1MLYCDTSHRPOLBCYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100105681-A1 2,6-QUINOLINYL AND 2,6-NAPHTHYL DERIVATIVES, PROCESSES FOR PREPARING THEM AND THEIR USES AS VLA-4 INHIBITORS LASSOIE MARIE-AGNES 2010-04-29 — — US disclosed
US-7638630-B2 Very Late Antigen-4 dependent inflammatory disease; asthma, allergic rhinitis, sinusitis, conjunctivitis, food allergy, inflammatory skin disorders, autoimmune disorders, or atherosclerosis, inflammatory skin disorder; methyl 3-[2-(2,6-dichlorophenyl)-6-quinolinyl]-2-hydroxy-2-propenoate UCB PHARMA S.A. (BE) 2009-12-29 — — US disclosed
US-20080064720-A1 2,6-Quinolinyl And 2,6-Naphthyl Derivatives, Processes For Preparing Them And Their Uses As Vla-4 Inhibitors UCB, S.A. (BE) 2008-03-13 — — 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-20080064720-A1 2,6-Quinolinyl And 2,6-Naphthyl Derivatives, Processes For Preparing Them And Their Uses As Vla-4 Inhibitors VCAM1, HRH4, LTA4H CES1 960/4885MLYCD 4834/4885TSHR 3741/4885
US-20100105681-A1 2,6-QUINOLINYL AND 2,6-NAPHTHYL DERIVATIVES, PROCESSES FOR PREPARING THEM AND THEIR USES AS VLA-4 INHIBITORS SCN4A, NECTIN4, VPS4B CES1 628/4885MLYCD 4571/4885TSHR 4180/4885

“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.