SCHEMBL442310

SCHEMBL442310

COC(=O)CCCCc1nnn[nH]1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 3/20 0.44
PDE3B Q13370 1/20 0.39
PDE3A Q14432 1/20 0.39
P2RY12 Q9H244 1/20 0.39
HPGD P15428 1/20 0.38
LMNA P02545 2/20 0.38
ALDH1A1 P00352 1/20 0.38
CA12 O43570 2/20 0.35
CA1 P00915 2/20 0.35
CA2 P00918 2/20 0.35
CA3 P07451 2/20 0.35
CA4 P22748 2/20 0.35
CA6 P23280 2/20 0.35
CA5A P35218 2/20 0.35
CA7 P43166 2/20 0.35
CA9 Q16790 2/20 0.35
CA13 Q8N1Q1 2/20 0.35
CA14 Q9ULX7 2/20 0.35
CA5B Q9Y2D0 2/20 0.35
PKM P14618 1/20 0.35

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
SCHEMBL7999040 0.98 TSHR (0.42) TSHRPDE3BPDE3AP2RY12HPGD
SCHEMBL18920642 0.95 TSHR (0.45) TSHRPDE3BPDE3AP2RY12HPGD
SCHEMBL4811573 0.88 TSHR (0.41) TSHRPDE3BPDE3AHPGDLMNA
SCHEMBL17242958 0.84 CYP4F2 (0.44) TSHRALDH1A1CA12CA1CA2
SCHEMBL1639509 0.84 CA12 (0.38) TSHRPDE3BPDE3AP2RY12HPGD
SCHEMBL1639937 0.81 PAOX (0.35) ALDH1A1TBXAS1
SCHEMBL12118230 0.80 PAOX (0.38) ALDH1A1TBXAS1
SCHEMBL12287701 0.80 PAOX (0.38) ALDH1A1TBXAS1
SCHEMBL10435516 0.80 TBXAS1 (0.47) TSHRLMNAALDH1A1TBXAS1
SCHEMBL10678782 0.80 TBXAS1 (0.33) TBXAS1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3139918-A1 BETA-TETRAZOLYL-PROPIONIC ACIDS AS METALLO-BETA-LACTAMASE INHIBITORS Merck Sharp & Dohme Corp. (US) 2017-03-15 EP disclosed
WO-2015171474-A1 BETA-TETRAZOLYL-PROPIONIC ACIDS AS METALLO-BETA-LACTAMASE INHIBITORS MERCK SHARP & DOHME CORP. (US) 2015-11-12 WO disclosed
US-20140294763-A1 PEPTIDOMIMETIC PROTEASE INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED 2014-10-02 US disclosed
EP-2368877-B1 Peptidomimetic protease inhibitors and intermediates for their preparation As treatment for HCV infection VERTEX PHARMA (US) 2014-05-07 EP disclosed
EP-1958956-B1 Peptidomimetic protease inhibitors VERTEX PHARMA (US) 2013-12-11 EP disclosed
US-8529882-B2 Peptidomimetic protease inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-09-10 US disclosed
US-20120282219-A1 PEPTIDOMIMETIC PROTEASE INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-11-08 US disclosed
US-8252923-B2 Peptidomimetic protease inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-08-28 US disclosed
EP-1320540-B9 PEPTIDOMIMETIC PROTEASE INHIBITORS VERTEX PHARMA (US) 2012-03-21 EP disclosed
US-20120064034-A1 Peptidomimetic protease inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-03-15 US disclosed
EP-1876173-A1 Chiral intermediates for the preparation of peptidomimetic protease inhibitors Vertex Pharmaceuticals Incorporated (US) 2008-01-09 EP disclosed
EP-1849797-A2 Peptidomimetic protease inhibitors Vertex Pharmaceuticals Incorporated (US) 2007-10-31 EP disclosed
US-20050197299-A1 Hepatitis C antiviral agents including telaprevir (VX 950); higher tolerance, reduced side effects; azaheterocyclic amido ketone derivatives VERTEX PHARMACEUTICALS INCORPORATED 2005-09-08 US disclosed
EP-1320540-A2 PEPTIDOMIMETIC PROTEASE INHIBITORS ELI LILLY AND COMPANY (US) 2003-06-25 EP disclosed
WO-2002018369-A2 PEPTIDOMIMETIC PROTEASE INHIBITORS ELI LILLY AND COMPANY (US) 2002-03-07 WO disclosed
US-4766120-A ANTIINFLAMMATORY AGENTS OTSUKA PHARMACEUTICAL COMPANY, LIMITED (JP) 1988-08-23 US disclosed
US-4663323-A Tetrazole derivatives, anti-ulcer composition containing the same and method for treating ulcers OTSUKA PHARMACEUTICAL CO., LTD. (JP) 1987-05-05 US disclosed
EP-0035046-B1 NOVEL TETRAZOLE DERIVATIVES, PROCESS FOR THE PREPARATION THEREOF, AND ANTI-ULCER COMPOSITION CONTAINING THE SAME OTSUKA PHARMACEUTICAL CO., LTD. (JP) 1985-10-02 EP disclosed
US-4540703-A Tetrazole derivatives, anti-ulcer composition containing the same and method for treating ulcers OTSUKA PHARMACEUTICAL COMPANY, LIMITED (JP) 1985-09-10 US disclosed
EP-0035046-A1 Novel tetrazole derivatives, process for the preparation thereof, and anti-ulcer composition containing the same OTSUKA PHARMACEUTICAL CO., LTD. (JP) 1981-09-09 EP 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-20050197299-A1 Hepatitis C antiviral agents including telaprevir (VX 950); higher tolerance, reduced side effects; azaheterocyclic amido ketone derivatives CTRC, PEPD, CTSC TSHR 1822/4885PDE3B 1087/4885PDE3A 779/4885
US-20140294763-A1 PEPTIDOMIMETIC PROTEASE INHIBITORS CTSC, PREP, PEPD TSHR 4389/4885PDE3B 386/4885PDE3A 444/4885
US-20120064034-A1 Peptidomimetic protease inhibitors CTSC, PREP, PEPD TSHR 4389/4885PDE3B 386/4885PDE3A 444/4885
US-20120282219-A1 PEPTIDOMIMETIC PROTEASE INHIBITORS CTSC, PEPD, PREP TSHR 4606/4885PDE3B 341/4885PDE3A 374/4885

“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.