SCHEMBL17258263

SCHEMBL17258263

CC(C)(C)OC(=O)N[C@@H](Cc1ccc(Br)cc1[N+](=O)[O-])C(=O)OC(C)(C)C

nearest known ligand 0.44

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
AAK1 Q2M2I8 6/20 0.44
CTSS P25774 4/20 0.43
CTSK P43235 4/20 0.43
GSTP1 P09211 1/20 0.43
GSTM2 P28161 1/20 0.43
CTSB P07858 1/20 0.43
ITGA4 P13612 1/20 0.42
ITGB7 P26010 1/20 0.42
ALDH1A1 P00352 1/20 0.41
MAPT P10636 1/20 0.41
PPARG P37231 1/20 0.40
PPARA Q07869 1/20 0.40
TACR1 P25103 2/20 0.39
CACNA1B Q00975 1/20 0.39
BCL2 P10415 2/20 0.38
MCL1 Q07820 1/20 0.38

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
SCHEMBL17258264 1.00 AAK1 (0.44) AAK1CTSSCTSKGSTP1GSTM2
SCHEMBL3775078 0.91 GSTP1 (0.46) AAK1CTSSCTSKGSTP1GSTM2
SCHEMBL13479103 0.86 GSTP1 (0.52) AAK1CTSSCTSKGSTP1GSTM2
SCHEMBL21722665 0.84 CTSS (0.52) AAK1CTSSCTSKCTSBALDH1A1
SCHEMBL21722664 0.84 CTSS (0.52) AAK1CTSSCTSKCTSBALDH1A1
SCHEMBL21732907 0.84 CTSS (0.52) AAK1CTSSCTSKCTSBALDH1A1
SCHEMBL18179194 0.83 AAK1 (0.51) AAK1CTSSCTSKCTSBALDH1A1
SCHEMBL9110003 0.83 GSTP1 (0.50) CTSSCTSKGSTP1GSTM2ITGA4
SCHEMBL18179189 0.83 ITGA4 (0.45) CTSSCTSKCTSBITGA4ITGB7
SCHEMBL18170221 0.82 AAK1 (0.52) AAK1CTSSCTSKCTSBALDH1A1

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-9409926-B2 Chiral 4-boronophenylalanine (BPA) derivative and method for producing same, and method for producing 18F-labeled BPA using said derivative STELLA PHARMA CORPORATION; OSAKA PREFECTURE UNIVERSITY PUBLIC CORPORATION (JP) 2016-08-09 US disclosed
US-20150329564-A1 CHIRAL 4-BORONOPHENYLALANINE (BPA) DERIVATIVE AND METHOD FOR PRODUCING SAME, AND METHOD FOR PRODUCING 18F-LABELED BPA USING SAID DERIVATIVE OSAKA PREFECTURE UNIVERSITY PUBLIC CORPORATION (JP) 2015-11-19 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-20150329564-A1 CHIRAL 4-BORONOPHENYLALANINE (BPA) DERIVATIVE AND METHOD FOR PRODUCING SAME, AND METHOD FOR PRODUCING 18F-LABELED BPA USING SAID DERIVATIVE FFAR3, BRS3, FSHR AAK1 2294/4885CTSS 4468/4885CTSK 4360/4885

“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.