SCHEMBL12796256

SCHEMBL12796256

O=C(c1cnc(NC23CC4CC(CC(C4)C2)C3)nc1C(F)(F)F)N1CCSCC1

nearest known ligand 0.41

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
HDAC3 O15379 1/20 0.41
HDAC1 Q13547 1/20 0.41
HDAC2 Q92769 1/20 0.41
HDAC6 Q9UBN7 1/20 0.41
CXCR4 P61073 1/20 0.39
MAPK8 P45983 3/20 0.37
EPHX2 P34913 8/20 0.35
EPHX1 P07099 6/20 0.35
SCD O00767 1/20 0.35
JAK2 O60674 1/20 0.34
JAK1 P23458 1/20 0.34
JAK3 P52333 1/20 0.34
GABBR2 O75899 1/20 0.33
GABBR1 Q9UBS5 1/20 0.33
JUN P05412 1/20 0.33
NFKB1 P19838 1/20 0.33
NFKB2 Q00653 1/20 0.33
RELA Q04206 1/20 0.33
MAPK9 P45984 2/20 0.33

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
SCHEMBL15397182 0.93 CXCR4 (0.36) HDAC3HDAC1HDAC2HDAC6CXCR4
SCHEMBL10145784 0.88 HDAC3 (0.41) HDAC3HDAC1HDAC2HDAC6CXCR4
SCHEMBL12796272 0.88 MAPK8 (0.45) HDAC3HDAC1HDAC2HDAC6CXCR4
SCHEMBL541449 0.88 HDAC3 (0.41) HDAC3HDAC1HDAC2HDAC6CXCR4
SCHEMBL541330 0.88 HDAC3 (0.41) HDAC3HDAC1HDAC2HDAC6CXCR4
SCHEMBL6521503 0.87 HDAC3 (0.41) HDAC3HDAC1HDAC2HDAC6CXCR4
SCHEMBL541695 0.87 VNN1 (0.45) HDAC3HDAC1HDAC2HDAC6CXCR4
SCHEMBL6521507 0.87 HDAC3 (0.41) HDAC3HDAC1HDAC2HDAC6CXCR4
SCHEMBL541715 0.86 HDAC3 (0.40) HDAC3HDAC1HDAC2HDAC6CXCR4
SCHEMBL541776 0.85 GAA (0.41) HDAC3HDAC1HDAC2HDAC6CXCR4

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-8524727-B2 Pyrimidine compound ASTELLAS PHARMA INC. (JP) 2013-09-03 US disclosed
US-20110053912-A1 PYRIMIDINE COMPOUND ASTELLAS PHARMA INC. (JP) 2011-03-03 US disclosed
WO-2010113834-A1 PYRIMIDINE COMPOUND アステラス製薬株式会社 (JP) 2010-10-07 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 (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-20110053912-A1 PYRIMIDINE COMPOUND CNR2, CNR1, P2RY2 HDAC3 2151/4885HDAC1 3139/4885HDAC2 1224/4885

“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.