SCHEMBL3868447

SCHEMBL3868447

Cc1cc(C(=O)NCc2cccc(O)c2)cc(Cl)c1C(=O)N[C@@H](CNC(=O)c1cccs1)C(=O)O

nearest known ligand 0.62

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
ITGAL P20701 12/20 0.62
ITGB2 P05107 11/20 0.49
ICAM1 P05362 11/20 0.49
ITGB1 P05556 2/20 0.40
ITGA4 P13612 2/20 0.40
ITGA2 P17301 1/20 0.40
ITGB7 P26010 1/20 0.40
OPRM1 P35372 1/20 0.40
HPGD P15428 2/20 0.39
BCHE P06276 1/20 0.39
NPC1 O15118 1/20 0.39
ALDH1A1 P00352 1/20 0.39
RAB9A P51151 1/20 0.39
MEN1 O00255 1/20 0.39
ALOX15 P16050 1/20 0.39
KMT2A Q03164 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
L3MBTL1 Q9Y468 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
SCHEMBL3865632 0.95 ITGAL (0.67) ITGALITGB2ICAM1ITGA4OPRM1
SCHEMBL3868057 0.94 ITGAL (0.57) ITGALITGB2ICAM1HPGDBCHE
SCHEMBL3866036 0.89 ITGAL (0.46) ITGALITGB2ICAM1ITGB1ITGA4
SCHEMBL15143535 0.88 ITGAL (0.52) ITGALITGB2ICAM1HPGDBCHE
SCHEMBL3866981 0.88 ITGAV (0.48) ITGALITGB2ICAM1ITGB1ITGA4
SCHEMBL3867931 0.87 ITGAL (0.57) ITGALITGB2ICAM1ITGB1ITGA4
SCHEMBL13923545 0.87 ITGAL (0.57) ITGALITGB2ICAM1ITGB1ITGA4
SCHEMBL3865883 0.87 ITGAL (0.51) ITGALITGB2ICAM1ITGB1ITGA4
SCHEMBL3865924 0.86 ITGAL (0.52) ITGALITGB2ICAM1HPGDBCHE
SCHEMBL3867932 0.86 ITGAL (0.44) ITGALITGB2ICAM1ITGB1ITGA4

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 19 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
EP-1121342-A1 DIAMINOPROPIONIC ACID DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2001-08-08 EP disclosed
WO-2000021920-A1 DIAMINOPROPIONIC ACID DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2000-04-20 WO 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 2323/4885ITGB2 2369/4885ICAM1 496/4885
US-20020052512-A1 Diaminopropionic acid derivatives AIFM1, AIFM2, HIF1A ITGAL 2323/4885ITGB2 2369/4885ICAM1 496/4885
US-20070155671-A1 Diaminopropionic acid derivatives AIFM1, HIF1A, AIFM2 ITGAL 2399/4885ITGB2 2243/4885ICAM1 717/4885
US-20050080119-A1 Diaminopropionic acid derivatives AIFM1, HIF1A, AIFM2 ITGAL 2399/4885ITGB2 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.