SCHEMBL4842897

SCHEMBL4842897

O=C(N[C@@H](CSCC1CCCCC1)C(=O)NCc1ccc([N+](=O)[O-])cc1)[C@@H]1CSCN1

nearest known ligand 0.46

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CACNA1B Q00975 2/20 0.46
EPHX1 P07099 1/20 0.42
ALDH1A1 P00352 3/20 0.36
USP21 Q9UK80 3/20 0.36
L3MBTL1 Q9Y468 2/20 0.36
DDOST P39656 2/20 0.35
USP2 O75604 1/20 0.35
BACE1 P56817 1/20 0.34
GAA P10253 1/20 0.34
ACE P12821 1/20 0.34
HTR2C P28335 1/20 0.34
HTR2B P41595 1/20 0.34
CACNA1G O43497 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.33

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
Hydrochloric Acid SCHEMBL5361551 0.99 CACNA1B (0.46) CACNA1BEPHX1ALDH1A1USP21L3MBTL1
SCHEMBL5395222 0.86 L3MBTL1 (0.37) CACNA1BALDH1A1USP21L3MBTL1DDOST
SCHEMBL4845524 0.86 CACNA1B (0.54) CACNA1BALDH1A1GAASMN1; SMN2
SCHEMBL5344806 0.86 CACNA1B (0.54) CACNA1BALDH1A1GAASMN1; SMN2
SCHEMBL5352277 0.86 CACNA1B (0.48) CACNA1BBACE1GAAACEHTR2C
Hydrochloric Acid SCHEMBL4846859 0.85 L3MBTL1 (0.37) CACNA1BALDH1A1USP21L3MBTL1DDOST
SCHEMBL5350665 0.85 CACNA1B (0.45) CACNA1BEPHX1ALDH1A1USP21L3MBTL1
Hydrochloric Acid SCHEMBL5363336 0.85 CACNA1B (0.53) CACNA1BALDH1A1GAASMN1; SMN2
Hydrochloric Acid SCHEMBL5343343 0.85 CACNA1B (0.53) CACNA1BALDH1A1GAASMN1; SMN2
SCHEMBL4843552 0.85 CACNA1B (0.63) CACNA1BBACE1HTR2CHTR2B

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7166590-B2 Amino acid derivatives ONO PHARMACEUTICAL CO., LTD. (JP) 2007-01-23 US claimed
EP-0997147-B1 AMINO ACID DERIVATIVES ONO PHARMACEUTICAL CO (JP) 2006-03-15 EP claimed
US-20030013725-A1 Amino acid derivatives ONO PHARMACEUTICAL CO., LTD. 2003-01-16 US claimed
EP-0997147-A1 AMINO ACID DERIVATIVES Ono Pharmaceutical Co., Ltd. (JP) 2000-05-03 EP claimed
US-7427634-B2 Amino acid derivatives and pharmaceutical composition comprising, as active ingredients, them ONO PHARMACEUTICAL CO., LTD. (JP) 2008-09-23 US disclosed
US-7166590-B2 Amino acid derivatives ONO PHARMACEUTICAL CO., LTD. (JP) 2007-01-23 US disclosed
US-7166590-B2 Amino acid derivatives ONO PHARMACEUTICAL CO., LTD. (JP) 2007-01-23 US disclosed
US-6903119-B1 Amino acid derivatives and drugs containing the same as the active ingredient ONO PHARMACEUTICAL CO., LTD. (JP) 2005-06-07 US disclosed
US-20050009890-A1 Amino acid derivatives and pharmaceutical composition comprising, as active ingredients, them ONO PHARMACEUTICAL CO., LTD. 2005-01-13 US disclosed
EP-1097929-A1 AMINO ACID DERIVATIVES AND DRUGS CONTAINING THE SAME AS THE ACTIVE INGREDIENT ONO PHARMACEUTICAL CO., LTD. (JP) 2001-05-09 EP 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 (2 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-20050009890-A1 Amino acid derivatives and pharmaceutical composition comprising, as active ingredients, them CACNA1I, CACNA1B, CACNA1A CACNA1B 2/4885EPHX1 2758/4885ALDH1A1 3828/4885
US-20030013725-A1 Amino acid derivatives CACNA1B, SCN1A, SCN2A CACNA1B 1/4885EPHX1 1447/4885ALDH1A1 3065/4885

“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.