Sugi Predict

Sugi Predict / Compounds / SCHEMBL3513563

SCHEMBL3513563

SCHEMBL3513563

C=CCCCCOC(=O)N[C@H](C(=O)O)C(C)C

nearest known ligand 0.45

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ TYR P14679 1/20 0.39
▸ LMNA P02545 2/20 0.38
▸ ALDH1A1 P00352 2/20 0.38
▸ PPARG P37231 2/20 0.38
▸ PPARA Q07869 1/20 0.38
▸ BACE1 P56817 1/20 0.37
▸ SMN1; SMN2 Q16637 3/20 0.37
▸ PLA2G2A P14555 1/20 0.36
▸ PLA2G5 P39877 1/20 0.36
▸ MAPT P10636 3/20 0.35
▸ ABCC4 O15439 1/20 0.35
▸ LPAR2 Q9HBW0 1/20 0.35
▸ LPAR3 Q9UBY5 1/20 0.35
▸ USP2 O75604 2/20 0.35
▸ CYP3A4 P08684 2/20 0.35
▸ RECQL P46063 1/20 0.35
▸ HPGD P15428 1/20 0.34
▸ EPHX2 P34913 1/20 0.34

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
SCHEMBL731216 0.95 TYR (0.40) TYRLMNAALDH1A1PPARGPPARA
SCHEMBL3302721 0.89 TYR (0.41) TYRALDH1A1PPARGPPARABACE1
SCHEMBL3246674 0.85 PLA2G2C (0.38) LMNAALDH1A1EPHX2
SCHEMBL13888700 0.85 EPHX1 (0.40) LMNAALDH1A1BACE1SMN1; SMN2MAPT
SCHEMBL3307333 0.83 TYR (0.43) TYRALDH1A1BACE1SMN1; SMN2PLA2G2A
SCHEMBL6450606 0.83 TYR (0.43) TYRALDH1A1BACE1SMN1; SMN2PLA2G2A
SCHEMBL19614847 0.83 TYR (0.43) TYRALDH1A1BACE1SMN1; SMN2PLA2G2A
SCHEMBL8250067 0.81 ALDH1A1 (0.39) TYRLMNAALDH1A1SMN1; SMN2MAPT
SCHEMBL8467616 0.81 SMN1; SMN2 (0.55) LMNAPPARGPPARASMN1; SMN2PLA2G2A
SCHEMBL9828390 0.81 SMN1; SMN2 (0.55) LMNAPPARGPPARASMN1; SMN2PLA2G2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2076278-B1 Macrocyclic HCV NS3 protease inhibitors MERCK SHARP & DOHME (US) 2015-05-06 — — EP disclosed
EP-2076278-B1 Macrocyclic HCV NS3 protease inhibitors MERCK SHARP & DOHME (US) 2015-05-06 — — EP disclosed
US-8377873-B2 HCV NS3 protease inhibitors MERCK SHARP & DOHME CORP. (US) 2013-02-19 — — US disclosed
US-8377873-B2 HCV NS3 protease inhibitors MERCK SHARP & DOHME CORP. (US) 2013-02-19 — — US disclosed
US-8377873-B2 HCV NS3 protease inhibitors MERCK SHARP & DOHME CORP. (US) 2013-02-19 — — US disclosed
US-20100298210-A1 HCV NS3 Protease Inhibitors MERCK SHARP & DOHME LLC 2010-11-25 — — US disclosed
US-20100298210-A1 HCV NS3 Protease Inhibitors MERCK SHARP & DOHME LLC 2010-11-25 — — US disclosed
US-20100298210-A1 HCV NS3 Protease Inhibitors MERCK SHARP & DOHME LLC 2010-11-25 — — 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 (1 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-20100298210-A1 HCV NS3 Protease Inhibitors HAVCR2, GTF3C3, CTSC TYR 3530/4885LMNA 3773/4885ALDH1A1 1075/4885

“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.