SCHEMBL541918

SCHEMBL541918

O=C(c1cnc(NC23CC4CC(CC(O)(C4)C2)C3)nc1C(F)(F)F)N1CCS(O)(O)CC1

nearest known ligand 0.43

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
GSK3A P49840 6/20 0.43
GSK3B P49841 5/20 0.43
AURKA O14965 1/20 0.37
EPHX2 P34913 1/20 0.36
CXCR4 P61073 1/20 0.35
IRAK4 Q9NWZ3 4/20 0.35
HDAC3 O15379 1/20 0.33
HDAC1 Q13547 1/20 0.33
HDAC2 Q92769 1/20 0.33
HDAC6 Q9UBN7 1/20 0.33
MCHR1 Q99705 1/20 0.33
DPP8 Q6V1X1 1/20 0.32
DPP9 Q86TI2 1/20 0.32
DPP7 Q9UHL4 1/20 0.32
SCD O00767 1/20 0.32
MAPK8 P45983 1/20 0.32

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
SCHEMBL541919 0.93 GSK3A (0.43) GSK3AGSK3BAURKAEPHX2CXCR4
SCHEMBL15224132 0.91 GSK3A (0.39) GSK3AGSK3BAURKAEPHX2IRAK4
SCHEMBL6521503 0.91 HDAC3 (0.41) GSK3AGSK3BEPHX2CXCR4HDAC3
SCHEMBL541530 0.90 CXCR4 (0.34) GSK3AGSK3BCXCR4HDAC3HDAC1
SCHEMBL541614 0.89 CXCR4 (0.34) GSK3AGSK3BCXCR4HDAC3HDAC1
SCHEMBL541772 0.88 GSK3A (0.43) GSK3AGSK3BAURKAEPHX2
SCHEMBL6526718 0.88 GSK3A (0.43) GSK3AGSK3BAURKAEPHX2CXCR4
SCHEMBL541242 0.88 CXCR4 (0.38) GSK3AGSK3BCXCR4HDAC3HDAC1
SCHEMBL541547 0.87 CXCR4 (0.36) GSK3AGSK3BEPHX2CXCR4HDAC3
SCHEMBL541277 0.86 GSK3A (0.44) GSK3AGSK3BAURKAEPHX2CXCR4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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
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

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 GSK3A 4502/4885GSK3B 4534/4885AURKA 3249/4885
US-20130310373-A1 PYRIMIDINE COMPOUND CNR2, CNR1, P2RY2 GSK3A 4281/4885GSK3B 4275/4885AURKA 3237/4885

“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.