SCHEMBL2263402

SCHEMBL2263402

COC(=O)c1ccc2sc(C#N)c(Br)c2c1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HDAC1 Q13547 1/20 0.43
PFKFB3 Q16875 1/20 0.40
PFKFB4 Q16877 1/20 0.40
NOTUM Q6P988 1/20 0.40
CA12 O43570 1/20 0.40
CA1 P00915 1/20 0.40
CA2 P00918 1/20 0.40
CA7 P43166 1/20 0.40
XDH P47989 1/20 0.40
CA9 Q16790 1/20 0.40
CA14 Q9ULX7 1/20 0.40
NPC1 O15118 3/20 0.39
RAB9A P51151 3/20 0.39
PIK3CA P42336 1/20 0.38
PIK3CB P42338 1/20 0.38
PIK3CG P48736 1/20 0.38
PI4KB Q9UBF8 1/20 0.38
LMNA P02545 2/20 0.38
MAPK1 P28482 1/20 0.38
KDM4E B2RXH2 4/20 0.37

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
SCHEMBL16096073 0.83 LMNA (0.48) HDAC1PFKFB3PFKFB4NOTUMCA12
SCHEMBL13384637 0.81
SCHEMBL10854514 0.80 CA12 (0.47) HDAC1PFKFB3PFKFB4NOTUMCA12
SCHEMBL12389140 0.78 L3MBTL1 (0.49) HDAC1NPC1RAB9ALMNAMAPK1
SCHEMBL2258945 0.77 ALDH1A1 (0.44) HDAC1PFKFB3PFKFB4NOTUMCA12
SCHEMBL12365632 0.77 HDAC1 (0.44) HDAC1PFKFB3PFKFB4NOTUMCA12
SCHEMBL10855919 0.77 HDAC1 (0.44) HDAC1PFKFB3PFKFB4NOTUMCA12
SCHEMBL2258754 0.77 HDAC1 (0.44) HDAC1PFKFB3PFKFB4NOTUMCA12
SCHEMBL12365637 0.76 HDAC1 (0.43) HDAC1PFKFB3PFKFB4NOTUMCA12
SCHEMBL2261102 0.76 HDAC1 (0.46) HDAC1PFKFB3PFKFB4NOTUMCA12

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110207729-A1 BICYCLIC ACYLGUANIDINE DERIVATIVE ASTELLAS PHARMA INC. (JP) 2011-08-25 US disclosed
US-20110207729-A1 BICYCLIC ACYLGUANIDINE DERIVATIVE ASTELLAS PHARMA INC. (JP) 2011-08-25 US disclosed
EP-2177505-A1 BICYCLIC ACYLGUANIDINE DERIVATIVE Astellas Pharma Inc. (JP) 2010-04-21 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 (1 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-20110207729-A1 BICYCLIC ACYLGUANIDINE DERIVATIVE HTR5A, HTR2A, HTR1E HDAC1 316/4885PFKFB3 4776/4885PFKFB4 4729/4885

“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.