SCHEMBL541449

SCHEMBL541449

O=C(c1cnc(NC23CC4CC(CC(C4)C2)C3)nc1C(F)(F)F)N1CCOCC1

nearest known ligand 0.41

Predicted protein targets (top 17)

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
LRRK2 Q5S007 13/20 0.41
EPHX2 P34913 1/20 0.40
NR1H2 P55055 1/20 0.39
MEN1 O00255 1/20 0.39
TSHR P16473 1/20 0.39
HTT P42858 1/20 0.39
KMT2A Q03164 1/20 0.39
CXCR4 P61073 1/20 0.39
CYP1A2 P05177 1/20 0.38
CYP2D6 P10635 1/20 0.38
CYP2C19 P33261 1/20 0.38
CNR2 P34972 1/20 0.38
VNN1 O95497 1/20 0.38

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
SCHEMBL15397212 0.93 LRRK2 (0.39) LRRK2EPHX2NR1H2CXCR4CYP1A2
SCHEMBL541714 0.93 LRRK2 (0.38) HDAC3HDAC1HDAC2HDAC6LRRK2
SCHEMBL541779 0.93 LRRK2 (0.38) HDAC3HDAC1HDAC2HDAC6LRRK2
SCHEMBL12796293 0.92 EPHX2 (0.45) HDAC3HDAC1HDAC2HDAC6LRRK2
SCHEMBL541612 0.91 LRRK2 (0.37) HDAC3HDAC1HDAC2HDAC6LRRK2
SCHEMBL541772 0.91 GSK3A (0.43) LRRK2EPHX2NR1H2
SCHEMBL541565 0.91 LRRK2 (0.38) LRRK2NR1H2CXCR4CYP1A2CYP2D6
SCHEMBL541703 0.90 LRRK2 (0.40) LRRK2NR1H2CXCR4CYP1A2CYP2D6
SCHEMBL15397214 0.90 LRRK2 (0.38) LRRK2EPHX2NR1H2CXCR4CYP1A2
SCHEMBL15397170 0.90 LRRK2 (0.38) LRRK2NR1H2CXCR4CYP1A2CYP2D6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2415765-A1 PYRIMIDINE COMPOUND Astellas Pharma Inc. (JP) 2012-02-08 EP claimed
US-20110053912-A1 PYRIMIDINE COMPOUND ASTELLAS PHARMA INC. (JP) 2011-03-03 US claimed
US-20130310373-A1 PYRIMIDINE COMPOUND ASTELLAS PHARMA INC. (JP) 2013-11-21 US disclosed
US-8524727-B2 Pyrimidine compound ASTELLAS PHARMA INC. (JP) 2013-09-03 US disclosed
US-8524727-B2 Pyrimidine compound ASTELLAS PHARMA INC. (JP) 2013-09-03 US disclosed
EP-2415765-A1 PYRIMIDINE COMPOUND Astellas Pharma Inc. (JP) 2012-02-08 EP disclosed
US-20110053912-A1 PYRIMIDINE COMPOUND ASTELLAS PHARMA INC. (JP) 2011-03-03 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 (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-20110053912-A1 PYRIMIDINE COMPOUND CNR2, CNR1, P2RY2 HDAC3 2151/4885HDAC1 3139/4885HDAC2 1224/4885
US-20130310373-A1 PYRIMIDINE COMPOUND CNR2, CNR1, P2RY2 HDAC3 2660/4885HDAC1 3988/4885HDAC2 1788/4885

“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.