SCHEMBL961871

SCHEMBL961871

O=[N+]([O-])c1ccccc1-c1cn2c(Cn3cncn3)csc2n1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
F2RL3 Q96RI0 1/20 0.41
SIRT1 Q96EB6 12/20 0.41
PDE4B Q07343 1/20 0.39
HDAC3 O15379 1/20 0.37
HDAC4 P56524 1/20 0.37
HDAC1 Q13547 1/20 0.37
HDAC7 Q8WUI4 1/20 0.37
HDAC2 Q92769 1/20 0.37
HDAC10 Q969S8 1/20 0.37
HDAC11 Q96DB2 1/20 0.37
HDAC8 Q9BY41 1/20 0.37
HDAC6 Q9UBN7 1/20 0.37
HDAC9 Q9UKV0 1/20 0.37
HDAC5 Q9UQL6 1/20 0.37
PDE3B Q13370 1/20 0.36
PDE3A Q14432 1/20 0.36
CHRM2 P08172 1/20 0.35
ADRA2A P08913 1/20 0.35
CHRM1 P11229 1/20 0.35
SLC6A2 P23975 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
SCHEMBL962137 0.82 SIRT1 (0.40) SIRT1CHRM2ADRA2ACHRM1SLC6A2
SCHEMBL3643806 0.81 SIRT1 (0.42) SIRT1CHRM2ADRA2ACHRM1SLC6A2
SCHEMBL221270 0.81 F2RL3 (0.47) F2RL3SIRT1HDAC3HDAC4HDAC1
SCHEMBL13470875 0.81 F2RL3 (0.50) F2RL3SIRT1HDAC3HDAC4HDAC1
SCHEMBL218601 0.81 F2RL3 (0.47) F2RL3SIRT1HDAC3HDAC4HDAC1
SCHEMBL219491 0.81 SIRT1 (0.51) F2RL3SIRT1HDAC3HDAC4HDAC1
Hydrochloric Acid SCHEMBL3734801 0.80 SIRT1 (0.41) SIRT1CHRM2ADRA2ACHRM1SLC6A2
SCHEMBL220075 0.79 F2RL3 (0.46) F2RL3SIRT1HDAC3HDAC4HDAC1
SCHEMBL219651 0.79 F2RL3 (0.46) F2RL3SIRT1HDAC3HDAC4HDAC1
SCHEMBL221294 0.78 SIRT1 (0.49) F2RL3SIRT1CHRM2ADRA2ACHRM1

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-2167510-B1 SIRTUIN MODULATING IMIDAZOTHIAZOLE COMPOUNDS GLAXOSMITHKLINE LLC (US) 2015-02-25 EP disclosed
EP-2167510-B1 SIRTUIN MODULATING IMIDAZOTHIAZOLE COMPOUNDS GLAXOSMITHKLINE LLC (US) 2015-02-25 EP disclosed
US-8247565-B2 Sirtuin modulating compounds SIRTRIS PHARMACEUTICALS, INC. (US) 2012-08-21 US disclosed
US-8247565-B2 Sirtuin modulating compounds SIRTRIS PHARMACEUTICALS, INC. (US) 2012-08-21 US disclosed
US-8247565-B2 Sirtuin modulating compounds SIRTRIS PHARMACEUTICALS, INC. (US) 2012-08-21 US disclosed
US-20110015192-A1 SIRTUIN MODULATING COMPOUNDS SIRTRIS PHARMACEUTICALS, INC. (US) 2011-01-20 US disclosed
US-20110015192-A1 SIRTUIN MODULATING COMPOUNDS SIRTRIS PHARMACEUTICALS, INC. (US) 2011-01-20 US disclosed
US-20110015192-A1 SIRTUIN MODULATING COMPOUNDS SIRTRIS PHARMACEUTICALS, INC. (US) 2011-01-20 US disclosed
US-7829556-B2 Sirtuin modulating compounds SIRTRIS PHARMACEUTICALS, INC. (US) 2010-11-09 US disclosed
US-7829556-B2 Sirtuin modulating compounds SIRTRIS PHARMACEUTICALS, INC. (US) 2010-11-09 US disclosed
EP-2167510-A1 SIRTUIN MODULATING IMIDAZOTHIAZOLE COMPOUNDS Sirtris Pharmaceuticals, Inc. (US) 2010-03-31 EP disclosed
US-20090012080-A1 Sirtuin modulating compounds SIRTRIS PHARMACEUTICALS, INC. (US) 2009-01-08 US disclosed
US-20090012080-A1 Sirtuin modulating compounds SIRTRIS PHARMACEUTICALS, INC. (US) 2009-01-08 US disclosed
WO-2008156866-A1 SIRTUIN MODULATING IMIDAZOTHIAZOLE COMPOUNDS SIRTRIS PHARMACEUTICALS, INC. (US) 2008-12-24 WO disclosed
WO-2008156866-A1 SIRTUIN MODULATING IMIDAZOTHIAZOLE COMPOUNDS SIRTRIS PHARMACEUTICALS, INC. (US) 2008-12-24 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 (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-20090012080-A1 Sirtuin modulating compounds SIRT1, SIRT3, SIRT2 F2RL3 1546/4885SIRT1 1/4885PDE4B 2074/4885
US-20110015192-A1 SIRTUIN MODULATING COMPOUNDS SIRT1, SIRT3, SIRT2 F2RL3 2464/4885SIRT1 1/4885PDE4B 2843/4885

“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.