SCHEMBL3869595

SCHEMBL3869595

O=C(NCc1cccc(O)c1)c1ccc(C(=O)N[C@@H](CNC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)O)c(Cl)c1

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
FFAR1 O14842 1/20 0.49
ITGB2 P05107 1/20 0.46
ICAM1 P05362 1/20 0.46
ITGAL P20701 1/20 0.46
RAB9A P51151 3/20 0.45
SMN1; SMN2 Q16637 3/20 0.45
FNTA P49354 2/20 0.45
FNTB P49356 2/20 0.45
NPC1 O15118 2/20 0.43
GABRP O00591 1/20 0.43
GABRD O14764 1/20 0.43
GABRA1 P14867 1/20 0.43
GABRB1 P18505 1/20 0.43
GABRG2 P18507 1/20 0.43
GABRB3 P28472 1/20 0.43
GABRA5 P31644 1/20 0.43
GABRA3 P34903 1/20 0.43
GABRA2 P47869 1/20 0.43
GABRB2 P47870 1/20 0.43
GABRA4 P48169 1/20 0.43

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
SCHEMBL3866500 0.94 ALOX5 (0.49) FFAR1ITGB2ICAM1ITGALRAB9A
SCHEMBL3870220 0.94 ALDH1A1 (0.47) ITGB2ICAM1ITGALRAB9ASMN1; SMN2
SCHEMBL3875326 0.93 FNTA (0.44) FFAR1ITGB2ICAM1ITGALRAB9A
SCHEMBL3871282 0.90 ALOX5 (0.44) FFAR1ITGB2ICAM1ITGALRAB9A
SCHEMBL3868720 0.90 ALOX5 (0.44) FFAR1ITGB2ICAM1ITGALRAB9A
SCHEMBL3870294 0.90 ALOX5 (0.50) FFAR1ITGB2ICAM1ITGALRAB9A
SCHEMBL12361222 0.90 ROCK2 (0.47) ITGB2ICAM1ITGALRAB9ASMN1; SMN2
SCHEMBL3866516 0.90 ROCK2 (0.47) ITGB2ICAM1ITGALRAB9ASMN1; SMN2
SCHEMBL3876648 0.90 ITGB1 (0.47) ITGALRAB9ASMN1; SMN2NPC1MEN1
SCHEMBL3875297 0.90 HPGD (0.48) FFAR1ITGB2ICAM1ITGALRAB9A

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 11 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-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-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

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 FFAR1 82/4885ITGB2 2369/4885ICAM1 496/4885
US-20020052512-A1 Diaminopropionic acid derivatives AIFM1, AIFM2, HIF1A FFAR1 82/4885ITGB2 2369/4885ICAM1 496/4885
US-20070155671-A1 Diaminopropionic acid derivatives AIFM1, HIF1A, AIFM2 FFAR1 117/4885ITGB2 2243/4885ICAM1 717/4885
US-20050080119-A1 Diaminopropionic acid derivatives AIFM1, HIF1A, AIFM2 FFAR1 117/4885ITGB2 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.