SCHEMBL3853673

SCHEMBL3853673

Cc1ccc(Cn2cc(C[C@H](N)C(=O)OC#N)c3ccccc32)cc1

nearest known ligand 0.52

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 1/20 0.51
HTR6 P50406 1/20 0.49
MAPT P10636 4/20 0.48
LMNA P02545 1/20 0.47
HTT P42858 1/20 0.47
ADAM17 P78536 1/20 0.47
POLB P06746 1/20 0.46
ALDH1A1 P00352 1/20 0.45
RECQL P46063 1/20 0.45
TP53 P04637 4/20 0.44
HDAC10 Q969S8 2/20 0.44
HDAC6 Q9UBN7 2/20 0.44
HDAC3 O15379 1/20 0.42
HDAC1 Q13547 1/20 0.42
HDAC2 Q92769 1/20 0.42
HDAC8 Q9BY41 1/20 0.42
NCOR2 Q9Y618 1/20 0.42
SMN1; SMN2 Q16637 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
SCHEMBL3849564 0.90 CHRNB2 (0.53) KMT2AHTR6MAPTLMNAHTT
SCHEMBL3851327 0.90 KMT2A (0.52) KMT2AHTR6MAPTLMNAHTT
SCHEMBL3855721 0.90 ALDH1A1 (0.50) KMT2AMAPTLMNAHTTADAM17
SCHEMBL3849471 0.87 KMT2A (0.55) KMT2AHTR6MAPTADAM17POLB
SCHEMBL3848330 0.83 MAPT (0.49) KMT2AMAPTLMNAADAM17POLB
SCHEMBL3849200 0.82 TP53 (0.48) KMT2AMAPTPOLBALDH1A1RECQL
SCHEMBL9584105 0.79 KMT2A (0.65) KMT2AHTR6MAPTLMNAPOLB
SCHEMBL3858718 0.78 KMT2A (0.54) KMT2AHTR6MAPTLMNAHTT
SCHEMBL3853678 0.78 ADAM17 (0.59) KMT2AHTR6MAPTLMNAHTT
SCHEMBL3853671 0.78 ADAM17 (0.59) KMT2AHTR6MAPTLMNAHTT

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 KMT2A 1950/4885HTR6 299/4885MAPT 1572/4885

“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.