SCHEMBL4537441

SCHEMBL4537441

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

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 2/20 0.35
KMT2A Q03164 2/20 0.35
MAPT P10636 2/20 0.34
CYP1A2 P05177 1/20 0.34
CYP2D6 P10635 1/20 0.34
CYP2C9 P11712 1/20 0.34
CYP2C19 P33261 1/20 0.34
HSD17B10 Q99714 1/20 0.34
HRH3 Q9Y5N1 3/20 0.34
ALDH1A1 P00352 2/20 0.33
USP2 O75604 1/20 0.33
TP53 P04637 1/20 0.33
CYP3A4 P08684 1/20 0.33
MAPK1 P28482 1/20 0.33
MMP12 P39900 1/20 0.32
MMP13 P45452 1/20 0.32
EPHX1 P07099 1/20 0.32
ALOX5 P09917 3/20 0.32
KDM4E B2RXH2 1/20 0.31
HPGD P15428 1/20 0.31

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
SCHEMBL3307264 0.99 MAPT (0.37) MEN1KMT2AMAPTCYP1A2CYP2D6
SCHEMBL730749 0.96 MEN1 (0.36) MEN1KMT2AMAPTCYP1A2CYP2D6
SCHEMBL7768778 0.81 EPHX1 (0.53) EPHX1ACHE
SCHEMBL7886184 0.80 ACHE (0.38) HRH3ACHE
SCHEMBL697937 0.80 EPHX1 (0.43) ALDH1A1MAPK1EPHX1HPGDACHE
SCHEMBL1534984 0.80 EPHX1 (0.43) ALDH1A1MAPK1EPHX1HPGDACHE
SCHEMBL16853959 0.80 MAPT (0.34) MEN1KMT2AMAPTCYP1A2CYP2D6
SCHEMBL10137333 0.79 HRH3 (0.36) MEN1KMT2AHRH3EPHX1ACHE
SCHEMBL12868563 0.79 HRH3 (0.36) MEN1KMT2AHRH3ALDH1A1EPHX1
SCHEMBL6894145 0.79 TSHR (0.33) CYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1910404-B9 HCV NS3 PROTEASE INHIBITORS MERCK SHARP & DOHME (US) 2014-05-21 EP disclosed
EP-1910404-B1 HCV NS3 PROTEASE INHIBITORS MERCK SHARP & DOHME (US) 2013-11-27 EP disclosed
US-8216999-B2 HCV NS3 protease inhibitors MERCK SHARP & DOHME CORP. (US) 2012-07-10 US disclosed
US-8216999-B2 HCV NS3 protease inhibitors MERCK SHARP & DOHME CORP. (US) 2012-07-10 US disclosed
US-8216999-B2 HCV NS3 protease inhibitors MERCK SHARP & DOHME CORP. (US) 2012-07-10 US disclosed
US-20090124661-A1 HCV NS3 PROTEASE INHIBITORS MERCK & CO., INC. (US) 2009-05-14 US disclosed
US-20090124661-A1 HCV NS3 PROTEASE INHIBITORS MERCK & CO., INC. (US) 2009-05-14 US disclosed
US-20090124661-A1 HCV NS3 PROTEASE INHIBITORS MERCK & CO., INC. (US) 2009-05-14 US disclosed
US-7470664-B2 HCV NS3 protease inhibitors MERCK & CO., INC. (US) 2008-12-30 US disclosed
US-7470664-B2 HCV NS3 protease inhibitors MERCK & CO., INC. (US) 2008-12-30 US disclosed
US-7470664-B2 HCV NS3 protease inhibitors MERCK & CO., INC. (US) 2008-12-30 US disclosed
EP-1910404-A1 HCV NS3 PROTEASE INHIBITORS Merck & Co., Inc. (US) 2008-04-16 EP disclosed
WO-2007015855-A1 HCV NS3 PROTEASE INHIBITORS MERCK & CO., INC. (US) 2007-02-08 WO disclosed
WO-2007015855-A1 HCV NS3 PROTEASE INHIBITORS MERCK & CO., INC. (US) 2007-02-08 WO disclosed
US-20070027071-A1 HCV NS3 protease inhibitors MERCK SHARP & DOHME LLC 2007-02-01 US disclosed
US-20070027071-A1 HCV NS3 protease inhibitors MERCK SHARP & DOHME LLC 2007-02-01 US disclosed
US-20070027071-A1 HCV NS3 protease inhibitors MERCK SHARP & DOHME LLC 2007-02-01 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 (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-20070027071-A1 HCV NS3 protease inhibitors HAVCR2, GTF3C3, CTSC MEN1 4761/4885KMT2A 3629/4885MAPT 4330/4885
US-20090124661-A1 HCV NS3 PROTEASE INHIBITORS HAVCR2, GTF3C3, CTSC MEN1 4761/4885KMT2A 3629/4885MAPT 4330/4885

“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.