SCHEMBL541569

SCHEMBL541569

O=C(c1cnc(NC2CC2)nc1C(F)(F)F)N1CCS(O)(O)CC1

nearest known ligand 0.42

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CXCR4 P61073 1/20 0.42
SCD O00767 1/20 0.40
LRRK2 Q5S007 1/20 0.39
MAPK8 P45983 4/20 0.38
MAPK9 P45984 2/20 0.38
CDK1 P06493 7/20 0.38
CDK4 P11802 6/20 0.38
CCND1 P24385 6/20 0.38
CDK2 P24941 6/20 0.38
ULK1 O75385 1/20 0.38
MERTK Q12866 1/20 0.38
SYK P43405 2/20 0.37
MAPK3 P27361 2/20 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
SCHEMBL541570 0.91 SYK (0.43) CXCR4SCDLRRK2MAPK8MAPK9
SCHEMBL541731 0.84 KDR (0.41) CXCR4SCD
SCHEMBL541085 0.84 KDR (0.41) CXCR4SCD
SCHEMBL541083 0.84 KDR (0.41) CXCR4SCD
SCHEMBL541904 0.84 KDR (0.41) CXCR4SCD
SCHEMBL541729 0.84 KDR (0.41) CXCR4SCD
SCHEMBL541902 0.84 KDR (0.41) CXCR4SCD
SCHEMBL541561 0.83 CXCR4 (0.40) CXCR4SCDMAPK3
SCHEMBL541559 0.83 CXCR4 (0.40) CXCR4SCDMAPK3
SCHEMBL10145297 0.82 CNR2 (0.49) CXCR4LRRK2MERTKMAPK3

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 CXCR4 350/4885SCD 1093/4885LRRK2 1659/4885
US-20130310373-A1 PYRIMIDINE COMPOUND CNR2, CNR1, P2RY2 CXCR4 206/4885SCD 1251/4885LRRK2 1707/4885

“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.