SCHEMBL733241

SCHEMBL733241

C=CCCC(C)(C)NC(=O)N[C@H](C(=O)O)C(C)C

nearest known ligand 0.40

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
SMN1; SMN2 Q16637 2/20 0.40
ALDH1A1 P00352 3/20 0.38
MAPK1 P28482 2/20 0.36
POLB P06746 1/20 0.36
TSHR P16473 1/20 0.36
FPR2 P25090 1/20 0.35
HSD17B10 Q99714 1/20 0.35
GAA P10253 2/20 0.34
TRPA1 O75762 1/20 0.33
PLA2G2A P14555 1/20 0.33
PLA2G5 P39877 1/20 0.33
MAPT P10636 1/20 0.33
NPSR1 Q6W5P4 1/20 0.33

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
SCHEMBL733203 0.86 ALDH1A1 (0.40) SMN1; SMN2ALDH1A1TSHRHSD17B10GAA
SCHEMBL8241407 0.79 SMN1; SMN2 (0.40) SMN1; SMN2ALDH1A1MAPK1POLBTSHR
SCHEMBL4534871 0.77 PDF (0.36) ALDH1A1MAPT
SCHEMBL2513442 0.73 MEN1 (0.38) SMN1; SMN2ALDH1A1MAPT
SCHEMBL13135688 0.73 TRPA1 (0.53) SMN1; SMN2ALDH1A1MAPK1POLBTSHR
SCHEMBL9343215 0.73 TRPA1 (0.53) SMN1; SMN2ALDH1A1MAPK1POLBTSHR
SCHEMBL3513026 0.73 TYR (0.37) SMN1; SMN2ALDH1A1TSHRPLA2G2APLA2G5
SCHEMBL8257193 0.73 SMN1; SMN2 (0.65) SMN1; SMN2ALDH1A1MAPK1POLBTSHR
SCHEMBL16242329 0.69 ALDH1A1 (0.33) ALDH1A1
SCHEMBL3302721 0.68 TYR (0.41) SMN1; SMN2ALDH1A1TSHRPLA2G2APLA2G5

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 29 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2086982-B1 HCV NS3 PROTEASE INHIBITORS MERCK SHARP & DOHME (US) 2018-08-29 EP disclosed
US-9738661-B2 HCV NS3 protease inhibitors MERCK SHARP & DOHME CORP. (US) 2017-08-22 US disclosed
US-20150266897-A1 HCV NS3 Protease Inhibitors MSD ITALIA S.R.L. (IT) 2015-09-24 US disclosed
US-8927569-B2 Macrocyclic compounds as antiviral agents MERCK SHARP & DOHME CORP. (US) 2015-01-06 US disclosed
EP-2079479-B1 HCV NS3 PROTEASE INHIBITORS MERCK SHARP & DOHME (US) 2014-11-26 EP disclosed
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
EP-2178902-B1 MACROCYCLIC COMPOUNDS AS ANTIVIRAL AGENTS ANGELETTI P IST RICHERCHE BIO (IT) 2012-11-28 EP disclosed
US-8278322-B2 HCV NS3 protease inhibitors MERCK SHARP & DOHME CORP. (US) 2012-10-02 US disclosed
US-20100183551-A1 Macrocyclic Compounds As Antiviral Agents MERCK SHARP & DOHME LLC 2010-07-22 US disclosed
US-20100099695-A1 HCV NS3 Protease Inhibitors MSD ITALIA S.R.L. (IT) 2010-04-22 US disclosed
EP-2079479-A2 HCV NS3 PROTEASE INHIBITORS Merck & Co., Inc. (US) 2009-07-22 EP disclosed
US-20090075869-A1 HCV NS3 protease inhibitors MERCK SHARP & DOHME LLC 2009-03-19 US disclosed
US-20090075869-A1 HCV NS3 protease inhibitors MERCK SHARP & DOHME LLC 2009-03-19 US disclosed
WO-2008051475-A2 HCV NS3 PROTEASE INHIBITORS MERCK & CO., INC. (US) 2008-05-02 WO disclosed
WO-2008051475-A2 HCV NS3 PROTEASE INHIBITORS MERCK & CO., INC. (US) 2008-05-02 WO disclosed
EP-1913016-A1 MACROCYCLIC PEPTIDES AS HCV NS3 PROTEASE INHIBITORS Merck & Co., Inc. (US) 2008-04-23 EP disclosed
WO-2007016441-A1 MACROCYCLIC PEPTIDES AS HCV NS3 PROTEASE INHIBITORS MERCK & CO., INC. (US) 2007-02-08 WO disclosed
WO-2006119061-A2 HCV NS3 PROTEASE INHIBITORS MERCK & CO., INC. (US) 2006-11-09 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-20100099695-A1 HCV NS3 Protease Inhibitors HAVCR2, GTF3C3, CTSC SMN1; SMN2 4284/4885ALDH1A1 1199/4885MAPK1 2367/4885
US-20090075869-A1 HCV NS3 protease inhibitors HAVCR2, GTF3C3, CTSC SMN1; SMN2 4284/4885ALDH1A1 1199/4885MAPK1 2367/4885
US-20150266897-A1 HCV NS3 Protease Inhibitors HAVCR2, GTF3C3, CTSC SMN1; SMN2 4284/4885ALDH1A1 1199/4885MAPK1 2367/4885
US-20100183551-A1 Macrocyclic Compounds As Antiviral Agents ZC3HAV1, RNASE1, RRP1B SMN1; SMN2 3496/4885ALDH1A1 1764/4885MAPK1 3312/4885

“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.