SCHEMBL3871439

SCHEMBL3871439

O=C(NCc1cccc(O)c1)c1cc(Cl)c(C(=O)N[C@@H](CNC(=O)c2cccc(O)c2)C(=O)O)c(Cl)c1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ITGAL P20701 5/20 0.51
ITGB1 P05556 3/20 0.45
ITGA5 P08648 3/20 0.45
ITGB2 P05107 4/20 0.44
ICAM1 P05362 4/20 0.44
CHRM3 P20309 1/20 0.44
NPC1 O15118 4/20 0.43
RAB9A P51151 4/20 0.43
SMN1; SMN2 Q16637 3/20 0.43
MEN1 O00255 1/20 0.43
MAPT P10636 1/20 0.43
HPGD P15428 1/20 0.43
KMT2A Q03164 1/20 0.43
NPSR1 Q6W5P4 1/20 0.43
ROCK2 O75116 1/20 0.43
ROCK1 Q13464 1/20 0.43
ITGAV P06756 2/20 0.42
ALDH1A1 P00352 2/20 0.41
TP53 P04637 1/20 0.41
POLB P06746 1/20 0.41

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
SCHEMBL16286432 0.96 ITGAL (0.51) ITGALITGB1ITGA5ITGB2ICAM1
SCHEMBL30227636 0.96 ITGAL (0.51) ITGALITGB1ITGA5ITGB2ICAM1
SCHEMBL3866729 0.96 ITGAL (0.51) ITGALITGB1ITGA5ITGB2ICAM1
SCHEMBL3866964 0.95 ITGAL (0.49) ITGALITGB1ITGA5ITGB2ICAM1
SCHEMBL3876678 0.93 ITGAL (0.48) ITGALITGB1ITGA5ITGB2ICAM1
SCHEMBL3872363 0.93 ITGAL (0.48) ITGALITGB1ITGA5ITGB2ICAM1
SCHEMBL3869362 0.91 ITGAL (0.49) ITGALITGB1ITGA5ITGB2ICAM1
SCHEMBL3866036 0.89 ITGAL (0.46) ITGALITGB1ITGA5ITGB2ICAM1
SCHEMBL24119321 0.89 ITGAL (0.46) ITGALITGB1ITGA5ITGB2ICAM1
SCHEMBL3866004 0.89 ITGB1 (0.46) ITGALITGB1CHRM3NPC1RAB9A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6331640-B1 TREATMENT OF REPERFUSION INJURIES HOFFMANN-LA ROCHE INC. 2001-12-18 US claimed
EP-1121342-A1 DIAMINOPROPIONIC ACID DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2001-08-08 EP claimed
WO-2000021920-A1 DIAMINOPROPIONIC ACID DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2000-04-20 WO claimed
US-7491741-B2 Diaminopropionic acid derivatives HOFFMANN-LA ROCHE INC. (US) 2009-02-17 US disclosed
US-7491741-B2 Diaminopropionic acid derivatives HOFFMANN-LA ROCHE INC. (US) 2009-02-17 US disclosed
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-20070155671-A1 Diaminopropionic acid derivatives FOTOUHI NADER 2007-07-05 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-7217728-B2 Diaminopropionic acid derivatives HOFFMANN-LA ROCHE INC. (US) 2007-05-15 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
US-6331640-B1 TREATMENT OF REPERFUSION INJURIES HOFFMANN-LA ROCHE INC. 2001-12-18 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 ITGAL 2323/4885ITGB1 1498/4885ITGA5 2529/4885
US-20020052512-A1 Diaminopropionic acid derivatives AIFM1, AIFM2, HIF1A ITGAL 2323/4885ITGB1 1498/4885ITGA5 2529/4885
US-20070155671-A1 Diaminopropionic acid derivatives AIFM1, HIF1A, AIFM2 ITGAL 2399/4885ITGB1 1894/4885ITGA5 2341/4885
US-20050080119-A1 Diaminopropionic acid derivatives AIFM1, HIF1A, AIFM2 ITGAL 2399/4885ITGB1 1894/4885ITGA5 2341/4885

“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.