SCHEMBL416544

SCHEMBL416544

CC(C)(C)c1ccc(-c2nnc(C(F)F)[nH]2)cc1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HDAC6 Q9UBN7 1/20 0.43
TNKS O95271 3/20 0.39
TNKS2 Q9H2K2 3/20 0.39
XDH P47989 1/20 0.39
KIF11 P52732 1/20 0.39
PARP1 P09874 1/20 0.39
TRPV1 Q8NER1 2/20 0.39
RARB P10826 1/20 0.38
GCGR P47871 1/20 0.36
NPC1 O15118 4/20 0.36
RAB9A P51151 4/20 0.36
KDM4E B2RXH2 2/20 0.36
HTR1D P28221 1/20 0.36
ADRA1A P35348 1/20 0.36
NISCH Q9Y2I1 1/20 0.36
NPBWR1 P48145 1/20 0.35
MITF O75030 1/20 0.35
ALDH1A1 P00352 1/20 0.35
TP53 P04637 1/20 0.35
KMT2A Q03164 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
SCHEMBL419211 0.85 HDAC6 (0.44) HDAC6TNKSTNKS2XDHKIF11
SCHEMBL417921 0.80 HDAC6 (0.40) HDAC6TNKSTNKS2XDHKIF11
SCHEMBL414390 0.75 HDAC6 (0.47) HDAC6TNKSTNKS2XDHKIF11
SCHEMBL416514 0.75 HDAC6 (0.56) HDAC6TNKSTNKS2XDHKIF11
SCHEMBL417384 0.75 HDAC6 (0.47) HDAC6TNKSTNKS2XDHKIF11
SCHEMBL417947 0.74 HDAC6 (0.46) HDAC6TNKSTNKS2XDHKIF11
SCHEMBL1061092 0.74 HDAC6 (0.46) HDAC6TNKSTNKS2XDHKIF11
SCHEMBL421297 0.74 KIF11 (0.68) HDAC6TNKSTNKS2XDHKIF11
SCHEMBL419214 0.74 HDAC6 (0.46) HDAC6TNKSTNKS2XDHKIF11
SCHEMBL416418 0.74 HDAC6 (0.54) HDAC6TNKSTNKS2XDHKIF11

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120022083-A1 SMALL MOLECULE MODULATORS OF CELL ADHESION ADHEREX TECHNOLOGIES, INC. (CA) 2012-01-26 US claimed
US-20090291967-A1 SMALL MOLECULE MODULATORS OF CELL ADHESION ADHEREX TECHNOLOGIES, INC. (CA) 2009-11-26 US claimed
US-20120022083-A1 SMALL MOLECULE MODULATORS OF CELL ADHESION ADHEREX TECHNOLOGIES, INC. (CA) 2012-01-26 US disclosed
US-20120022083-A1 SMALL MOLECULE MODULATORS OF CELL ADHESION ADHEREX TECHNOLOGIES, INC. (CA) 2012-01-26 US disclosed
US-20120022083-A1 SMALL MOLECULE MODULATORS OF CELL ADHESION ADHEREX TECHNOLOGIES, INC. (CA) 2012-01-26 US disclosed
US-20090291967-A1 SMALL MOLECULE MODULATORS OF CELL ADHESION ADHEREX TECHNOLOGIES, INC. (CA) 2009-11-26 US disclosed
US-20090291967-A1 SMALL MOLECULE MODULATORS OF CELL ADHESION ADHEREX TECHNOLOGIES, INC. (CA) 2009-11-26 US disclosed
US-20090291967-A1 SMALL MOLECULE MODULATORS OF CELL ADHESION ADHEREX TECHNOLOGIES, INC. (CA) 2009-11-26 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-20090291967-A1 SMALL MOLECULE MODULATORS OF CELL ADHESION CDH1, EPCAM, ICAM1 HDAC6 767/4885TNKS 1569/4885TNKS2 1889/4885
US-20120022083-A1 SMALL MOLECULE MODULATORS OF CELL ADHESION CDH1, EPCAM, ICAM1 HDAC6 767/4885TNKS 1569/4885TNKS2 1889/4885

“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.