SCHEMBL3871282

SCHEMBL3871282

Nc1cc(C(=O)NC[C@H](NC(=O)c2ccc(C(=O)NCc3cccc(O)c3)cc2Cl)C(=O)O)cc([N+](=O)[O-])c1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALOX5 P09917 1/20 0.44
ITGB2 P05107 1/20 0.41
ICAM1 P05362 1/20 0.41
ITGAL P20701 1/20 0.41
FFAR1 O14842 1/20 0.40
SMN1; SMN2 Q16637 3/20 0.39
RAB9A P51151 2/20 0.39
ALDH1A1 P00352 4/20 0.39
MAPT P10636 2/20 0.39
ITGB1 P05556 1/20 0.38
ITGA4 P13612 1/20 0.38
FNTA P49354 1/20 0.38
FNTB P49356 1/20 0.38
HPGD P15428 2/20 0.38
CYP1A2 P05177 1/20 0.38
CYP3A4 P08684 1/20 0.38
CYP2C19 P33261 1/20 0.38
GABRP O00591 1/20 0.38
GABRD O14764 1/20 0.38
GABRA1 P14867 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
SCHEMBL3866500 0.94 ALOX5 (0.49) ALOX5ITGB2ICAM1ITGALFFAR1
SCHEMBL3870220 0.91 ALDH1A1 (0.47) ALOX5ITGB2ICAM1ITGALSMN1; SMN2
SCHEMBL3870294 0.91 ALOX5 (0.50) ALOX5ITGB2ICAM1ITGALFFAR1
SCHEMBL3868720 0.91 ALOX5 (0.44) ALOX5ITGB2ICAM1ITGALFFAR1
SCHEMBL3869595 0.90 FFAR1 (0.49) ALOX5ITGB2ICAM1ITGALFFAR1
SCHEMBL3875259 0.89 NNMT (0.43) ALOX5ITGB2ICAM1ITGALFFAR1
SCHEMBL3866694 0.88 ITGB1 (0.43) ITGB2ICAM1ITGALSMN1; SMN2RAB9A
SCHEMBL3881233 0.87 ALOX5 (0.42) ALOX5ITGB2ICAM1ITGALFFAR1
SCHEMBL3876648 0.86 ITGB1 (0.47) ITGALSMN1; SMN2RAB9AMAPTITGB1
SCHEMBL3875297 0.85 HPGD (0.48) ITGB2ICAM1ITGALFFAR1SMN1; SMN2

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-6803384-B2 FOR THERAPY OF REPERFUSION INJURY HOFFMANN-LA ROCHE INC. 2004-10-12 US claimed
US-20040006236-A1 Diaminopropionic acid derivatives FOTOUHI NADER (US) 2004-01-08 US claimed
US-20020052512-A1 Diaminopropionic acid derivatives FOTOUHI NADER (US) 2002-05-02 US claimed
US-7491741-B2 Diaminopropionic acid derivatives HOFFMANN-LA ROCHE INC. (US) 2009-02-17 US disclosed
US-20070155671-A1 Diaminopropionic acid derivatives FOTOUHI NADER 2007-07-05 US disclosed
US-7217728-B2 Diaminopropionic acid derivatives HOFFMANN-LA ROCHE INC. (US) 2007-05-15 US disclosed
US-20050080119-A1 Diaminopropionic acid derivatives FOTOUHI NADER (US) 2005-04-14 US disclosed
US-6803384-B2 FOR THERAPY OF REPERFUSION INJURY HOFFMANN-LA ROCHE INC. 2004-10-12 US disclosed
US-20040006236-A1 Diaminopropionic acid derivatives FOTOUHI NADER (US) 2004-01-08 US disclosed
US-20020052512-A1 Diaminopropionic acid derivatives FOTOUHI NADER (US) 2002-05-02 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 (4 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-20040006236-A1 Diaminopropionic acid derivatives AIFM1, AIFM2, HIF1A ALOX5 1502/4885ITGB2 2369/4885ICAM1 496/4885
US-20020052512-A1 Diaminopropionic acid derivatives AIFM1, AIFM2, HIF1A ALOX5 1502/4885ITGB2 2369/4885ICAM1 496/4885
US-20070155671-A1 Diaminopropionic acid derivatives AIFM1, HIF1A, AIFM2 ALOX5 1149/4885ITGB2 2243/4885ICAM1 717/4885
US-20050080119-A1 Diaminopropionic acid derivatives AIFM1, HIF1A, AIFM2 ALOX5 1149/4885ITGB2 2243/4885ICAM1 717/4885

“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.