SCHEMBL732002

SCHEMBL732002

C=CCCCOC(=O)N[C@H](C(=O)O)c1ccccc1

nearest known ligand 0.50

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ATM Q13315 1/20 0.50
MAPT P10636 1/20 0.41
CYP2C19 P33261 1/20 0.41
CTSL P07711 1/20 0.41
CTSS P25774 1/20 0.41
ALDH1A1 P00352 2/20 0.41
SMN1; SMN2 Q16637 3/20 0.40
NPC1 O15118 2/20 0.40
RAB9A P51151 2/20 0.40
L3MBTL1 Q9Y468 1/20 0.40
LMNA P02545 1/20 0.40
NAALAD2 Q9Y3Q0 1/20 0.40
CASP1 P29466 2/20 0.39
CTSK P43235 1/20 0.39

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
SCHEMBL9600741 0.86 ATM (0.54) ATMMAPTCYP2C19ALDH1A1CASP1
SCHEMBL21798477 0.84 TDP1 (0.46) ATMMAPTALDH1A1SMN1; SMN2NPC1
SCHEMBL1461981 0.82 ATM (0.60) ATMCYP2C19CTSLCTSSSMN1; SMN2
SCHEMBL11491274 0.82 ATM (0.60) ATMCYP2C19CTSLCTSSSMN1; SMN2
SCHEMBL731514 0.79 ITGB3 (0.52) ALDH1A1CASP1
SCHEMBL11603158 0.79 ATM (0.56) ATMCYP2C19CTSLCTSSALDH1A1
SCHEMBL1200736 0.78 ATM (0.62) ATMMAPTCTSLCTSSSMN1; SMN2
SCHEMBL1200738 0.78 ATM (0.62) ATMMAPTCTSLCTSSSMN1; SMN2
SCHEMBL1200775 0.78 ATM (0.62) ATMMAPTCTSLCTSSSMN1; SMN2
SCHEMBL433417 0.76 SMN1; SMN2 (0.48) MAPTALDH1A1SMN1; SMN2L3MBTL1LMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2079479-B1 HCV NS3 PROTEASE INHIBITORS MERCK SHARP & DOHME (US) 2014-11-26 EP disclosed
EP-1913016-B1 MACROCYCLIC PEPTIDES AS HCV NS3 PROTEASE INHIBITORS MERCK SHARP & DOHME (US) 2013-01-16 EP disclosed
EP-1913016-B1 MACROCYCLIC PEPTIDES AS HCV NS3 PROTEASE INHIBITORS MERCK SHARP & DOHME (US) 2013-01-16 EP disclosed
US-8278322-B2 HCV NS3 protease inhibitors MERCK SHARP & DOHME CORP. (US) 2012-10-02 US disclosed
US-8138164-B2 HCV NS3 protease inhibitors MERCK SHARP & DOHME CORP. (US) 2012-03-20 US disclosed
US-8138164-B2 HCV NS3 protease inhibitors MERCK SHARP & DOHME CORP. (US) 2012-03-20 US disclosed
US-8138164-B2 HCV NS3 protease inhibitors MERCK SHARP & DOHME CORP. (US) 2012-03-20 US disclosed
US-20110028494-A1 HCV NS3 Protease Inhibitors MERCK SHARP & DOHME LLC 2011-02-03 US disclosed
US-20110028494-A1 HCV NS3 Protease Inhibitors MERCK SHARP & DOHME LLC 2011-02-03 US disclosed
US-20100317623-A1 HCV NS3 Protease Inhibitors MERCK SHARP & DOHME LLC 2010-12-16 US disclosed
US-20100317623-A1 HCV NS3 Protease Inhibitors MERCK SHARP & DOHME LLC 2010-12-16 US disclosed
US-20100317623-A1 HCV NS3 Protease Inhibitors MERCK SHARP & DOHME LLC 2010-12-16 US disclosed
WO-2008051475-A2 HCV NS3 PROTEASE INHIBITORS MERCK & CO., INC. (US) 2008-05-02 WO disclosed
WO-2007016441-A1 MACROCYCLIC PEPTIDES AS HCV NS3 PROTEASE INHIBITORS MERCK & CO., INC. (US) 2007-02-08 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 (2 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-20100317623-A1 HCV NS3 Protease Inhibitors HAVCR2, GTF3C3, CTSC ATM 3889/4885MAPT 4330/4885CYP2C19 541/4885
US-20110028494-A1 HCV NS3 Protease Inhibitors HAVCR2, GTF3C3, CTSC ATM 3889/4885MAPT 4330/4885CYP2C19 541/4885

“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.