SCHEMBL19252727

SCHEMBL19252727

CN(C(=O)OCc1ccccc1)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O

nearest known ligand 0.47

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
FOLH1 Q04609 6/20 0.47
ITGB3 P05106 1/20 0.45
ITGA2B P08514 1/20 0.45
NAALAD2 Q9Y3Q0 2/20 0.44
CTSL P07711 1/20 0.44
CTSB P07858 1/20 0.44
CTSS P25774 1/20 0.44
CTSK P43235 1/20 0.44
MME P08473 3/20 0.44
ECE1 P42892 2/20 0.44
CASP1 P29466 1/20 0.42
CASP3 P42574 1/20 0.42
CASP9 P55211 1/20 0.42
ABCB1 P08183 1/20 0.42
APC P25054 1/20 0.41
OPRK1 P41145 1/20 0.40

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
SCHEMBL1663151 0.94 CTSL (0.44) FOLH1NAALAD2CTSLCTSBCTSS
SCHEMBL1663148 0.87 APC (0.51) FOLH1NAALAD2CTSLCTSBCTSS
SCHEMBL1661066 0.83 AVPR1A (0.44) NAALAD2
SCHEMBL1662059 0.83 CTSL (0.54) CTSLCTSBCTSSCTSKMME
SCHEMBL1660926 0.80 CTSL (0.56) CTSLCTSBCTSSCTSKCASP1
SCHEMBL1662080 0.79 BACE1 (0.49) NAALAD2
SCHEMBL30688507 0.78 ITGB3 (0.58) FOLH1ITGB3ITGA2BCTSLCTSB
SCHEMBL30688544 0.78 ITGB3 (0.58) FOLH1ITGB3ITGA2BCTSLCTSB
SCHEMBL30688553 0.78 ITGB3 (0.58) FOLH1ITGB3ITGA2BCTSLCTSB
SCHEMBL2494968 0.78 ITGB3 (0.59) FOLH1ITGB3ITGA2BCTSLCTSB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20170240592-A1 GADD45BETA/MKK7 INHIBITOR FOR THE TREATMENT OF A RESISTANT HAEMATOLOGICAL MALIGNANCY IMPERIAL COLLEGE INNOVATIONS LIMITED (GB) 2017-08-24 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 (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-20170240592-A1 GADD45BETA/MKK7 INHIBITOR FOR THE TREATMENT OF A RESISTANT HAEMATOLOGICAL MALIGNANCY MCL1, DDIT3, MAP2K7 FOLH1 3761/4885ITGB3 4189/4885ITGA2B 3470/4885

“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.