SCHEMBL3868772

SCHEMBL3868772

O=C(NC[C@H](NC(=O)c1ccc(C(O)CCc2cccc(O)c2)cc1Cl)C(=O)O)c1cccs1

nearest known ligand 0.76

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
▸ ITGAL P20701 11/20 0.76
▸ ITGB1 P05556 3/20 0.43
▸ ITGA4 P13612 3/20 0.43
▸ NPC1 O15118 4/20 0.42
▸ RAB9A P51151 4/20 0.42
▸ SMN1; SMN2 Q16637 3/20 0.42
▸ HTT P42858 1/20 0.42
▸ ITGB2 P05107 10/20 0.41
▸ ICAM1 P05362 10/20 0.41
▸ HPGD P15428 1/20 0.39
▸ OPRM1 P35372 1/20 0.38
▸ ITGB7 P26010 1/20 0.36

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
SCHEMBL7378417 0.94 ITGAL (0.83) ITGALITGB1ITGA4NPC1RAB9A
SCHEMBL12063569 0.86 ITGAL (1.00) ITGALITGB1ITGA4NPC1RAB9A
SCHEMBL27248340 0.86 ITGAL (1.00) ITGALITGB1ITGA4NPC1RAB9A
SCHEMBL3871157 0.84 ITGAL (0.58) ITGALITGB1ITGA4NPC1RAB9A
SCHEMBL13939530 0.84 ITGAL (0.58) ITGALITGB1ITGA4NPC1RAB9A
SCHEMBL14532636 0.84 ITGAL (0.54) ITGALITGB1ITGA4NPC1RAB9A
SCHEMBL13923545 0.82 ITGAL (0.57) ITGALITGB1ITGA4NPC1RAB9A
SCHEMBL3867931 0.82 ITGAL (0.57) ITGALITGB1ITGA4NPC1RAB9A
SCHEMBL7371379 0.81 ITGAL (0.60) ITGALITGB1ITGA4NPC1RAB9A
SCHEMBL18362383 0.80 ITGAL (0.76) ITGALITGB1ITGA4NPC1RAB9A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7491741-B2 Diaminopropionic acid derivatives HOFFMANN-LA ROCHE INC. (US) 2009-02-17 — — US claimed
US-20070155671-A1 Diaminopropionic acid derivatives FOTOUHI NADER 2007-07-05 — — US claimed
US-20050080119-A1 Diaminopropionic acid derivatives FOTOUHI NADER (US) 2005-04-14 — — 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-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-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 2323/4885ITGB1 1498/4885ITGA4 3032/4885
US-20020052512-A1 Diaminopropionic acid derivatives AIFM1, AIFM2, HIF1A ITGAL 2323/4885ITGB1 1498/4885ITGA4 3032/4885
US-20070155671-A1 Diaminopropionic acid derivatives AIFM1, HIF1A, AIFM2 ITGAL 2399/4885ITGB1 1894/4885ITGA4 3111/4885
US-20050080119-A1 Diaminopropionic acid derivatives AIFM1, HIF1A, AIFM2 ITGAL 2399/4885ITGB1 1894/4885ITGA4 3111/4885

“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.

Send feedback