SCHEMBL3872877

SCHEMBL3872877

O=C(NCc1cccc(O)c1)c1ccc(C(=O)N[C@@H](CNC(=O)c2cc(F)cc(F)c2)C(=O)O)c(Cl)c1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 2/20 0.43
ITGA4 P13612 2/20 0.43
ROCK2 O75116 1/20 0.41
ROCK1 Q13464 1/20 0.41
PPARG P37231 6/20 0.40
ITGAL P20701 1/20 0.40
MT-CO2 P00403 1/20 0.39
ITGB7 P26010 1/20 0.39
PYGL P06737 1/20 0.39
CTSL P07711 1/20 0.39
CTSB P07858 1/20 0.39
AURKA O14965 1/20 0.38
NR1H4 Q96RI1 1/20 0.38
EPHX2 P34913 1/20 0.38
MEN1 O00255 1/20 0.38
NPC1 O15118 1/20 0.38
MAPT P10636 1/20 0.38
HPGD P15428 1/20 0.38
RAB9A P51151 1/20 0.38
KMT2A Q03164 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
SCHEMBL13940928 1.00 ITGB1 (0.43) ITGB1ITGA4ROCK2ROCK1PPARG
SCHEMBL3877125 0.96 MEN1 (0.42) ITGB1ITGA4ROCK2ROCK1PPARG
SCHEMBL3872382 0.94 ITGB1 (0.43) ITGB1ITGA4ROCK2ROCK1PPARG
SCHEMBL3869581 0.93 MEN1 (0.43) ITGB1ITGA4CTSLNR1H4MEN1
SCHEMBL3876648 0.93 ITGB1 (0.47) ITGB1ITGA4ROCK2ROCK1PPARG
SCHEMBL3866963 0.92 ITGB1 (0.45) ITGB1ITGA4ROCK2ROCK1PPARG
SCHEMBL3866004 0.92 ITGB1 (0.46) ITGB1ITGA4ROCK2ROCK1PPARG
SCHEMBL3875583 0.91 MEN1 (0.45) ITGB1ITGA4ROCK2ROCK1PPARG
SCHEMBL3866516 0.91 ROCK2 (0.47) ITGB1ITGA4ROCK2ROCK1PPARG
SCHEMBL12361222 0.91 ROCK2 (0.47) ITGB1ITGA4ROCK2ROCK1PPARG

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6803384-B2 FOR THERAPY OF REPERFUSION INJURY HOFFMANN-LA ROCHE INC. 2004-10-12 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-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 ITGB1 1498/4885ITGA4 3032/4885ROCK2 4245/4885
US-20020052512-A1 Diaminopropionic acid derivatives AIFM1, AIFM2, HIF1A ITGB1 1498/4885ITGA4 3032/4885ROCK2 4245/4885
US-20070155671-A1 Diaminopropionic acid derivatives AIFM1, HIF1A, AIFM2 ITGB1 1894/4885ITGA4 3111/4885ROCK2 4148/4885
US-20050080119-A1 Diaminopropionic acid derivatives AIFM1, HIF1A, AIFM2 ITGB1 1894/4885ITGA4 3111/4885ROCK2 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.