SCHEMBL3858112

SCHEMBL3858112

COOC(=O)[C@@H](N)Cc1c(C)n(Cc2ccccc2C(F)(F)F)c2ccccc12

nearest known ligand 0.41

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
PLA2G2A P14555 7/20 0.41
ALDH1A1 P00352 3/20 0.39
KDM4E B2RXH2 3/20 0.39
GNRHR P30968 2/20 0.39
KIF11 P52732 2/20 0.38
CYP2C9 P11712 1/20 0.38
TDP1 Q9NUW8 2/20 0.38
GAA P10253 1/20 0.38
ATM Q13315 1/20 0.38
NPSR1 Q6W5P4 1/20 0.38
HDAC1 Q13547 1/20 0.37
HDAC6 Q9UBN7 1/20 0.37
GFER P55789 1/20 0.36
EPHX2 P34913 1/20 0.36
PPARG P37231 1/20 0.36
FABP3 P05413 1/20 0.36
FABP4 P15090 1/20 0.36

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
SCHEMBL3851102 0.87 MEN1 (0.47) PLA2G2AALDH1A1KDM4EGAANPSR1
SCHEMBL3854421 0.84 HDAC1 (0.48) PLA2G2AALDH1A1KDM4ETDP1HDAC1
SCHEMBL3848588 0.81 MAPT (0.45) ALDH1A1KDM4ENPSR1HDAC6
SCHEMBL3858093 0.81 PLA2G2A (0.48) PLA2G2AALDH1A1KDM4ECYP2C9NPSR1
SCHEMBL3855367 0.81 HDAC1 (0.49) PLA2G2AALDH1A1KDM4ETDP1GAA
SCHEMBL3858120 0.80 ADAM17 (0.44) PLA2G2AALDH1A1KDM4EKIF11CYP2C9
SCHEMBL3858116 0.80 ADAM17 (0.44) PLA2G2AALDH1A1KDM4EKIF11CYP2C9
SCHEMBL3849885 0.79 PLA2G2A (0.49) PLA2G2ACYP2C9PPARG
SCHEMBL3854166 0.78 PLA2G2A (0.47) PLA2G2AALDH1A1KDM4ETDP1HDAC1
SCHEMBL3853781 0.76 HDAC1 (0.49) PLA2G2AALDH1A1KDM4ETDP1HDAC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7576222-B2 N-{[4-(but-2-ynyloxy)phenyl]sulfonyl}-1-(2-fluorobenzyl)-5-methoxy-2-methyltryptophan; for treatment of rheumatoid arthritis, juvenile rheumatoid arthritis, ulcerative colitis, or Crohn's disease WYETH (US) 2009-08-18 US disclosed
US-20060160884-A1 Alkynyl-containing tryptophan derivative inhibitors of tace/matrix metalloproteinase WYETH (US) 2006-07-20 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-20060160884-A1 Alkynyl-containing tryptophan derivative inhibitors of tace/matrix metalloproteinase ADAM17, TPSAB1, ADAM10 PLA2G2A 3197/4885ALDH1A1 740/4885KDM4E 1484/4885

“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.