SCHEMBL3866729

SCHEMBL3866729

O=C(NCc1cccc(O)c1)c1cc(Cl)c(C(=O)N[C@@H](CNC(=O)c2cc(O)cc(O)c2)C(=O)O)c(Cl)c1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ITGAL P20701 3/20 0.51
ROCK2 O75116 1/20 0.43
ROCK1 Q13464 1/20 0.43
ITGB1 P05556 6/20 0.42
ITGA5 P08648 5/20 0.42
ITGA4 P13612 4/20 0.41
MT-CO2 P00403 1/20 0.41
ITGAV P06756 3/20 0.41
EGFR P00533 1/20 0.41
ITGB2 P05107 2/20 0.40
ICAM1 P05362 2/20 0.40
CHRM3 P20309 1/20 0.40
PPARG P37231 1/20 0.40
ITGB8 P26012 1/20 0.39
MEN1 O00255 2/20 0.39
KMT2A Q03164 2/20 0.39
NPC1 O15118 1/20 0.39
MAPT P10636 1/20 0.39
HPGD P15428 1/20 0.39
RAB9A P51151 1/20 0.39

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
SCHEMBL30227636 1.00 ITGAL (0.51) ITGALROCK2ROCK1ITGB1ITGA5
SCHEMBL16286432 1.00 ITGAL (0.51) ITGALROCK2ROCK1ITGB1ITGA5
SCHEMBL3871439 0.96 ITGAL (0.51) ITGALROCK2ROCK1ITGB1ITGA5
SCHEMBL3866036 0.93 ITGAL (0.46) ITGALROCK2ROCK1ITGB1ITGA5
SCHEMBL3869362 0.91 ITGAL (0.49) ITGALROCK2ROCK1ITGB1ITGA5
SCHEMBL3866964 0.91 ITGAL (0.49) ITGALITGB1ITGA5ITGB2ICAM1
SCHEMBL24119321 0.91 ITGAL (0.46) ITGALROCK2ROCK1ITGB1ITGA5
SCHEMBL3876678 0.89 ITGAL (0.48) ITGALROCK2ROCK1ITGB1ITGA5
SCHEMBL3872363 0.89 ITGAL (0.48) ITGALITGB1ITGA5MT-CO2ITGB2
SCHEMBL3866963 0.89 ITGB1 (0.45) ITGALROCK2ROCK1ITGB1ITGA4

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 27 patents — showing the first 20. 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
EP-2806897-B1 INTEGRIN ANTAGONIST CONJUGATES FOR TARGETED DELIVERY TO CELLS EXPRESSING LFA-1 HOFFMANN LA ROCHE (CH) 2017-08-02 EP disclosed
US-9650363-B2 Integrin antagonist conjugates for targeted delivery to cells expressing LFA-1 HOFFMANN-LA ROCHE INC. (US) 2017-05-16 US disclosed
US-9650363-B2 Integrin antagonist conjugates for targeted delivery to cells expressing LFA-1 HOFFMANN-LA ROCHE INC. (US) 2017-05-16 US disclosed
US-20150065534-A1 INTEGRIN ANTAGONIST CONJUGATES FOR TARGETED DELIVERY TO CELLS EXPRESSING LFA-1 HOFFMANN-LA ROCHE INC. 2015-03-05 US disclosed
US-20150065534-A1 INTEGRIN ANTAGONIST CONJUGATES FOR TARGETED DELIVERY TO CELLS EXPRESSING LFA-1 HOFFMANN-LA ROCHE INC. 2015-03-05 US disclosed
US-20130197059-A1 INTEGRIN ANTAGONIST CONJUGATES FOR TARGETED DELIVERY TO CELLS EXPRESSING LFA-1 HOFFMANN-LA ROCHE INC. (US) 2013-08-01 US disclosed
US-20130197059-A1 INTEGRIN ANTAGONIST CONJUGATES FOR TARGETED DELIVERY TO CELLS EXPRESSING LFA-1 HOFFMANN-LA ROCHE INC. (US) 2013-08-01 US disclosed
WO-2013110679-A1 INTEGRIN ANTAGONIST CONJUGATES FOR TARGETED DELIVERY TO CELLS EXPRESSING LFA-1 F. HOFFMANN-LA ROCHE AG (CH) 2013-08-01 WO 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 (5 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-20150065534-A1 INTEGRIN ANTAGONIST CONJUGATES FOR TARGETED DELIVERY TO CELLS EXPRESSING LFA-1 ITGA1, ITGB1, ITGA2B ITGAL 5/4885ROCK2 1186/4885ROCK1 594/4885
US-20040006236-A1 Diaminopropionic acid derivatives AIFM1, AIFM2, HIF1A ITGAL 2323/4885ROCK2 4245/4885ROCK1 3087/4885
US-20020052512-A1 Diaminopropionic acid derivatives AIFM1, AIFM2, HIF1A ITGAL 2323/4885ROCK2 4245/4885ROCK1 3087/4885
US-20130197059-A1 INTEGRIN ANTAGONIST CONJUGATES FOR TARGETED DELIVERY TO CELLS EXPRESSING LFA-1 ITGA1, ITGB1, ITGA2B ITGAL 5/4885ROCK2 1106/4885ROCK1 492/4885
US-20050080119-A1 Diaminopropionic acid derivatives AIFM1, HIF1A, AIFM2 ITGAL 2399/4885ROCK2 4148/4885ROCK1 3663/4885

“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.