SCHEMBL730936

SCHEMBL730936

C=CCC(C)(C)COC(=O)N[C@H](C(=O)O)C(C)(C)C

nearest known ligand 0.34

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
MMP1 P03956 2/20 0.33
MMP2 P08253 2/20 0.33
MMP3 P08254 2/20 0.33
MAPT P10636 1/20 0.32
TSHR P16473 2/20 0.31
LMNA P02545 1/20 0.31
CYP3A4 P08684 1/20 0.31
NFKB1 P19838 1/20 0.31
ADRA1A P35348 1/20 0.31
RAB9A P51151 1/20 0.31
TDP1 Q9NUW8 1/20 0.31
CA2 P00918 1/20 0.31
CTSK P43235 1/20 0.30

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
SCHEMBL1995258 1.00 MMP1 (0.33) MMP1MMP2MMP3MAPTTSHR
SCHEMBL2051843 0.86 MMP1 (0.32) MMP1MMP2MMP3MAPT
SCHEMBL15896314 0.86 MMP1 (0.32) MMP1MMP2MMP3MAPTTSHR
SCHEMBL2051846 0.86 MMP1 (0.32) MMP1MMP2MMP3MAPT
SCHEMBL733066 0.86 TSHR (0.33) TSHRLMNACYP3A4NFKB1ADRA1A
SCHEMBL2046468 0.86 TSHR (0.33) TSHRLMNACYP3A4NFKB1ADRA1A
SCHEMBL3511394 0.84 TYR (0.38) MAPTTSHRLMNACYP3A4NFKB1
SCHEMBL13864479 0.82 TSHR (0.33) TSHRLMNACYP3A4NFKB1ADRA1A
SCHEMBL2049299 0.81 CASP1 (0.39) MAPT
SCHEMBL731986 0.81 CASP1 (0.39) MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9120818-B2 Process and intermediates for preparing macrolactams MERCK SHARP & DOHME CORP. (US) 2015-09-01 US disclosed
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-8962810-B2 Macrocyclic heterocyclic compound for inhibiting hepatitis C virus and preparation and use thereof AB Pharma Ltd. (CN) 2015-02-24 US disclosed
EP-2079479-B1 HCV NS3 PROTEASE INHIBITORS MERCK SHARP & DOHME (US) 2014-11-26 EP disclosed
US-20140205567-A1 Macrocyclic Heterocyclic Compound for Inhibiting Hepatitis C Virus and Preparation and Use Thereof AB Pharma Ltd. (CN) 2014-07-24 US disclosed
EP-1910404-B9 HCV NS3 PROTEASE INHIBITORS MERCK SHARP & DOHME (US) 2014-05-21 EP disclosed
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-8563505-B2 Hepatitis C virus inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2013-10-22 US disclosed
WO-2008051475-A2 HCV NS3 PROTEASE INHIBITORS MERCK & CO., INC. (US) 2008-05-02 WO disclosed
WO-2008051477-A2 HCV NS3 PROTEASE INHIBITORS MERCK & CO., INC. (US) 2008-05-02 WO disclosed
EP-1910404-A1 HCV NS3 PROTEASE INHIBITORS Merck & Co., Inc. (US) 2008-04-16 EP disclosed
WO-2007015787-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
WO-2007015855-A1 HCV NS3 PROTEASE INHIBITORS MERCK & CO., INC. (US) 2007-02-08 WO disclosed
WO-2007016441-A1 MACROCYCLIC PEPTIDES AS 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 MMP1 1270/4885MMP2 165/4885MMP3 176/4885
US-20140205567-A1 Macrocyclic Heterocyclic Compound for Inhibiting Hepatitis C Virus and Preparation and Use Thereof HAVCR2, ZC3HAV1, HCCS MMP1 3189/4885MMP2 1194/4885MMP3 3750/4885

“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.