SCHEMBL3590805

SCHEMBL3590805

C[C@@H](NCC(=O)c1ccccc1)C(=O)O

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
DPP4 P27487 1/20 0.55
HPGD P15428 5/20 0.52
KMT2A Q03164 4/20 0.52
SMN1; SMN2 Q16637 4/20 0.52
MEN1 O00255 3/20 0.52
CYP3A4 P08684 3/20 0.52
KDM4E B2RXH2 2/20 0.52
MAPK1 P28482 2/20 0.52
MAPT P10636 2/20 0.52
ALOX15 P16050 1/20 0.52
CES1 P23141 1/20 0.52
TDP1 Q9NUW8 1/20 0.52
ALDH1A1 P00352 8/20 0.50
TSHR P16473 2/20 0.48
SIGMAR1 Q99720 1/20 0.47
RAB9A P51151 3/20 0.47
NPC1 O15118 2/20 0.47
PTPN1 P18031 2/20 0.46
ERCC5 P28715 1/20 0.46
FEN1 P39748 1/20 0.46

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
SCHEMBL17515839 1.00 DPP4 (0.55) DPP4HPGDKMT2ASMN1; SMN2MEN1
SCHEMBL4102495 0.85 ALDH1A1 (0.57) DPP4HPGDKMT2ASMN1; SMN2MEN1
SCHEMBL1274533 0.84 KMT2A (0.58) DPP4HPGDKMT2ASMN1; SMN2MEN1
SCHEMBL6349856 0.82 DPP4 (0.49) DPP4HPGDKMT2ASMN1; SMN2MEN1
SCHEMBL6350498 0.82 DPP4 (0.49) DPP4HPGDKMT2ASMN1; SMN2MEN1
SCHEMBL6352395 0.82 DPP4 (0.49) DPP4HPGDKMT2ASMN1; SMN2MEN1
SCHEMBL19161083 0.82 DPP4 (0.49) DPP4HPGDKMT2ASMN1; SMN2MEN1
SCHEMBL6350501 0.82 DPP4 (0.49) DPP4HPGDKMT2ASMN1; SMN2MEN1
SCHEMBL9067134 0.82 GSK3B (0.51) KMT2ASMN1; SMN2MEN1MAPK1MAPT
SCHEMBL26422725 0.80 DPP4 (0.57) DPP4HPGDKMT2ASMN1; SMN2MEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2029575-B1 SUBSTITUTED SPIROCYCLIC CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2014-10-22 EP disclosed
US-20100056498-A1 SUBSTITUTED MONOCYCLIC CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME LLC 2010-03-04 US disclosed
US-7629338-B2 Substituted monocyclic CGRP receptor antagonists MERCK & CO., INC. (US) 2009-12-08 US disclosed
US-7625901-B2 Substituted monocyclic CGRP receptor antagonists MERCK & CO., INC. (US) 2009-12-01 US disclosed
US-20080318927-A1 Substituted monocyclic CGRP receptor antagonists MERCK SHARP & DOHME LLC 2008-12-25 US disclosed
US-20070265225-A1 Substituted monocyclic CGRP receptor antagonists MERCK SHARP & DOHME LLC 2007-11-15 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 (3 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-20100056498-A1 SUBSTITUTED MONOCYCLIC CGRP RECEPTOR ANTAGONISTS QRFPR, CALCRL, EDNRB DPP4 2672/4885HPGD 687/4885KMT2A 2761/4885
US-20080318927-A1 Substituted monocyclic CGRP receptor antagonists EDNRB, CALCRL, QRFPR DPP4 2784/4885HPGD 674/4885KMT2A 2510/4885
US-20070265225-A1 Substituted monocyclic CGRP receptor antagonists QRFPR, CALCRL, EDNRB DPP4 2672/4885HPGD 687/4885KMT2A 2761/4885

“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.