SCHEMBL3868781

SCHEMBL3868781

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

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ITGAL P20701 1/20 0.49
▸ HPGD P15428 3/20 0.36
▸ NPC1 O15118 3/20 0.35
▸ RAB9A P51151 3/20 0.35
▸ SMN1; SMN2 Q16637 3/20 0.35
▸ ITGB1 P05556 2/20 0.35
▸ ITGA4 P13612 2/20 0.35
▸ KMT2A Q03164 2/20 0.35
▸ HTT P42858 1/20 0.34
▸ CYP2D6 P10635 2/20 0.32
▸ ADRB2 P07550 2/20 0.32
▸ ADRB1 P08588 2/20 0.32
▸ ADRA2A P08913 2/20 0.32
▸ ADRA1D P25100 2/20 0.32
▸ ADRA1A P35348 2/20 0.32
▸ ADRA1B P35368 2/20 0.32
▸ KDM4E B2RXH2 2/20 0.32
▸ ALDH1A1 P00352 2/20 0.32
▸ LMNA P02545 2/20 0.32
▸ HSD17B10 Q99714 2/20 0.32

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
SCHEMBL3871161 0.85 SMN1; SMN2 (0.36) ITGALHPGDNPC1RAB9ASMN1; SMN2
SCHEMBL3867933 0.81 BCHE (0.41) ITGALNPC1RAB9ASMN1; SMN2ITGB1
SCHEMBL14613755 0.80 ITGAL (0.45) ITGALHPGDNPC1RAB9ASMN1; SMN2
SCHEMBL3868772 0.78 ITGAL (0.76) ITGALHPGDNPC1RAB9ASMN1; SMN2
SCHEMBL3866526 0.76 HPGD (0.39) HPGDNPC1RAB9ASMN1; SMN2KMT2A
SCHEMBL3868691 0.76 SMN1; SMN2 (0.39) HPGDNPC1RAB9ASMN1; SMN2ITGB1
SCHEMBL3869854 0.76 NPC1 (0.42) NPC1RAB9ASMN1; SMN2ITGB1ITGA4
SCHEMBL3876355 0.75 LMNA (0.40) NPC1RAB9ASMN1; SMN2ITGB1ITGA4
SCHEMBL3875155 0.74 ADRB1 (0.47) ITGALHPGDSMN1; SMN2CYP2D6ADRB2
SCHEMBL3867928 0.74 KCNA3 (0.44) HPGDNPC1RAB9ASMN1; SMN2ITGB1

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 13 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-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 ITGAL 2323/4885HPGD 324/4885NPC1 2397/4885
US-20020052512-A1 Diaminopropionic acid derivatives AIFM1, AIFM2, HIF1A ITGAL 2323/4885HPGD 324/4885NPC1 2397/4885
US-20070155671-A1 Diaminopropionic acid derivatives AIFM1, HIF1A, AIFM2 ITGAL 2399/4885HPGD 220/4885NPC1 2646/4885
US-20050080119-A1 Diaminopropionic acid derivatives AIFM1, HIF1A, AIFM2 ITGAL 2399/4885HPGD 220/4885NPC1 2646/4885

“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.

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