SCHEMBL3868029

SCHEMBL3868029

O=C(NCc1cccc(O)c1)c1cc(Cl)c(C(=O)N[C@@H](CNC(=O)c2ccsc2)C(=O)O)c(Cl)c1

nearest known ligand 0.51

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
ITGAL P20701 6/20 0.51
ITGAV P06756 4/20 0.49
ROCK2 O75116 1/20 0.41
ROCK1 Q13464 1/20 0.41
ITGB1 P05556 3/20 0.40
ITGA4 P13612 3/20 0.40
ITGA5 P08648 2/20 0.40
ITGB2 P05107 5/20 0.39
ICAM1 P05362 5/20 0.39
OPRM1 P35372 2/20 0.38
OPRD1 P41143 2/20 0.38
OPRK1 P41145 2/20 0.38
SLC6A9 P48067 1/20 0.38
SLC6A5 Q9Y345 1/20 0.38
CA1 P00915 1/20 0.38
CA2 P00918 1/20 0.38
MT-CO2 P00403 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
SCHEMBL3866981 0.94 ITGAV (0.48) ITGALITGAVROCK2ROCK1ITGB1
SCHEMBL3876677 0.89 ITGAV (0.48) ITGALITGAVROCK2ROCK1ITGB1
SCHEMBL3867943 0.89 ITGAV (0.45) ITGALITGAVROCK2ROCK1ITGB1
SCHEMBL16286432 0.89 ITGAL (0.51) ITGALITGAVROCK2ROCK1ITGB1
SCHEMBL3871439 0.89 ITGAL (0.51) ITGALITGAVROCK2ROCK1ITGB1
SCHEMBL30227636 0.89 ITGAL (0.51) ITGALITGAVROCK2ROCK1ITGB1
SCHEMBL3866729 0.89 ITGAL (0.51) ITGALITGAVROCK2ROCK1ITGB1
SCHEMBL3870809 0.88 ITGAV (0.47) ITGALITGAVROCK2ROCK1ITGB1
SCHEMBL3865632 0.87 ITGAL (0.67) ITGALROCK2ROCK1ITGA4ITGB2
SCHEMBL3875147 0.86 ITGAL (0.53) ITGALITGAVROCK2ROCK1ITGB1

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 2323/4885ITGAV 3096/4885ROCK2 4245/4885
US-20020052512-A1 Diaminopropionic acid derivatives AIFM1, AIFM2, HIF1A ITGAL 2323/4885ITGAV 3096/4885ROCK2 4245/4885
US-20070155671-A1 Diaminopropionic acid derivatives AIFM1, HIF1A, AIFM2 ITGAL 2399/4885ITGAV 2888/4885ROCK2 4148/4885
US-20050080119-A1 Diaminopropionic acid derivatives AIFM1, HIF1A, AIFM2 ITGAL 2399/4885ITGAV 2888/4885ROCK2 4148/4885

“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.