SCHEMBL509577

SCHEMBL509577

N#CC(C#N)Oc1ccccc1

nearest known ligand 0.39

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
TSHR P16473 3/20 0.39
TRPA1 O75762 1/20 0.39
LTA4H P09960 1/20 0.39
CA4 P22748 1/20 0.36
ALDH1A1 P00352 2/20 0.34
RECQL P46063 1/20 0.34
KDM4E B2RXH2 1/20 0.33
KCNA3 P22001 1/20 0.33
SLC6A4 P31645 1/20 0.33
MAOB P27338 2/20 0.32
MTNR1A P48039 1/20 0.32
MTNR1B P49286 1/20 0.32
CA5A P35218 1/20 0.32
CA5B Q9Y2D0 1/20 0.32
SGMS2 Q8NHU3 1/20 0.32
CHRNB4 P30926 2/20 0.32
CHRNA3 P32297 2/20 0.32
PPARG P37231 1/20 0.32
PPARA Q07869 1/20 0.32

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
SCHEMBL30720042 0.80 TSHR (0.39) TSHRTRPA1LTA4HCA4ALDH1A1
SCHEMBL10486820 0.76 TSHR (0.37) TSHRTRPA1LTA4HCA4ALDH1A1
SCHEMBL3961288 0.76 TSHR (0.37) TSHRTRPA1LTA4HCA4ALDH1A1
SCHEMBL4306370 0.76 KDM4E (0.39) TSHRTRPA1LTA4HCA4ALDH1A1
SCHEMBL11388127 0.76 TRPA1 (0.46) TSHRTRPA1LTA4HCA4ALDH1A1
SCHEMBL6425390 0.75 TSHR (0.45) TSHRTRPA1LTA4HALDH1A1RECQL
SCHEMBL4516165 0.73 CA4 (0.41) TSHRTRPA1LTA4HCA4ALDH1A1
SCHEMBL11683951 0.72 TSHR (0.36) TSHRLTA4HCA4ALDH1A1SLC6A4
SCHEMBL1941689 0.72 CYP1A2 (0.42) TSHRMTNR1AMTNR1BPPARGPPARA
SCHEMBL27960911 0.72 ALDH1A1 (0.44) TSHRALDH1A1KDM4ECHRNB4CHRNA3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1762567-B1 Pyrazole derivatives for treating HIV PFIZER LTD (GB) 2012-05-02 EP disclosed
US-20120029192-A1 Pyrazole Derivatives PFIZER INC 2012-02-02 US disclosed
US-8063044-B2 Pyrazole derivatives PFIZER INC. (US) 2011-11-22 US disclosed
US-20090215712-A1 PYRAZOLE DERIVATIVES PFIZER INC 2009-08-27 US disclosed
US-7435728-B2 Pyrazole derivatives PFIZER INC (US) 2008-10-14 US disclosed
EP-1377556-B1 PYRAZOLE DERIVATIVES FOR TREATING HIV PFIZER LTD (GB) 2007-04-04 EP disclosed
EP-1762567-A1 Pyrazole derivatives for treating HIV Pfizer Limited (GB) 2007-03-14 EP disclosed
US-7109228-B2 Pyrazole derivatives AGOURON PHARMACEUTICALS, INC. (US) 2006-09-19 US disclosed
US-20060020012-A1 Pyrazole derivatives PFIZER INC 2006-01-26 US disclosed
US-20040133002-A1 Pyrazole derivatives PFIZER, INC. 2004-07-08 US disclosed
US-20030100554-A1 Pyrazole derivatives JONES LYN HOWARD (GB) 2003-05-29 US disclosed
EP-0170906-B1 PLANT-PROTECTING AGENTS BASED ON OXIME ESTERS HOECHST AKTIENGESELLSCHAFT (DE) 1990-03-07 EP disclosed
US-3944560-A BRONCHODILATOR MERCK & CO., INC. (US) 1976-03-16 US disclosed
US-3907861-A Cyanophenoxyacetonitriles SCHERING AG 1975-09-23 US disclosed
US-3907861-A Cyanophenoxyacetonitriles SCHERING AG 1975-09-23 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 (5 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-20090215712-A1 PYRAZOLE DERIVATIVES RRM2B, REV1, RRM2 TSHR 2158/4885TRPA1 4019/4885LTA4H 1119/4885
US-20040133002-A1 Pyrazole derivatives REV1, RRS1, CYP2F1 TSHR 3528/4885TRPA1 4695/4885LTA4H 1621/4885
US-20060020012-A1 Pyrazole derivatives PDCD11, RTF1, REV1 TSHR 2613/4885TRPA1 4187/4885LTA4H 1376/4885
US-20120029192-A1 Pyrazole Derivatives POLRMT, PDCD11, DPYD TSHR 3856/4885TRPA1 4438/4885LTA4H 1802/4885
US-20030100554-A1 Pyrazole derivatives REV1, SARS1, CYP2F1 TSHR 4085/4885TRPA1 4300/4885LTA4H 1945/4885

“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.