SCHEMBL3865896

SCHEMBL3865896

N=C(N)NC[C@H](NC(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Cl)C(=O)O

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 2/20 0.44
ITGA4 P13612 2/20 0.44
ROCK2 O75116 1/20 0.42
ROCK1 Q13464 1/20 0.42
HPGDS O60760 4/20 0.41
MT-CO2 P00403 1/20 0.40
ITGB7 P26010 1/20 0.40
PPARG P37231 3/20 0.39
DYRK1A Q13627 1/20 0.39
DYRK1B Q9Y463 1/20 0.39
NR1H4 Q96RI1 1/20 0.39
ITGAL P20701 1/20 0.39
EPHX2 P34913 1/20 0.39
CA1 P00915 1/20 0.39
CA2 P00918 1/20 0.39
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

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
SCHEMBL13939055 1.00 ITGB1 (0.44) ITGB1ITGA4ROCK2ROCK1HPGDS
SCHEMBL3876648 0.91 ITGB1 (0.47) ITGB1ITGA4ROCK2ROCK1MT-CO2
SCHEMBL3866004 0.91 ITGB1 (0.46) ITGB1ITGA4ROCK2ROCK1HPGDS
SCHEMBL3867911 0.90 ITGB1 (0.43) ITGB1ITGA4ROCK2ROCK1HPGDS
SCHEMBL3866516 0.90 ROCK2 (0.47) ITGB1ITGA4ROCK2ROCK1HPGDS
SCHEMBL12361222 0.90 ROCK2 (0.47) ITGB1ITGA4ROCK2ROCK1HPGDS
SCHEMBL3869778 0.89 ITGB1 (0.45) ITGB1ITGA4ROCK2ROCK1MT-CO2
SCHEMBL3869887 0.89 ROCK2 (0.46) ITGB1ITGA4ROCK2ROCK1MT-CO2
SCHEMBL3866963 0.89 ITGB1 (0.45) ITGB1ITGA4ROCK2ROCK1MT-CO2
SCHEMBL3866694 0.88 ITGB1 (0.43) ITGB1ITGA4ROCK2ROCK1HPGDS

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-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-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.