SCHEMBL541383

SCHEMBL541383

CC(=O)N1[C@@H]2CC[C@H]1C[C@H](Nc1ncc(C(=O)N3CCOCC3)c(C(F)(F)F)n1)C2

nearest known ligand 0.45

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ LRRK2 Q5S007 16/20 0.45
▸ CXCR4 P61073 1/20 0.40
▸ CNR2 P34972 2/20 0.39
▸ NR1H2 P55055 1/20 0.39
▸ CYP1A2 P05177 1/20 0.38
▸ CYP2D6 P10635 1/20 0.38
▸ CYP2C19 P33261 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
SCHEMBL541384 1.00 LRRK2 (0.45) LRRK2CXCR4CNR2NR1H2CYP1A2
SCHEMBL15397172 0.96 LRRK2 (0.44) LRRK2CXCR4CNR2NR1H2
SCHEMBL10145297 0.85 CNR2 (0.49) LRRK2CXCR4CNR2CYP1A2CYP2D6
SCHEMBL541576 0.84 LRRK2 (0.43) LRRK2CXCR4CNR2NR1H2CYP1A2
SCHEMBL541575 0.84 LRRK2 (0.43) LRRK2CXCR4CNR2NR1H2CYP1A2
SCHEMBL12796227 0.84 LRRK2 (0.48) LRRK2CXCR4CNR2NR1H2CYP1A2
SCHEMBL10146178 0.83 LRRK2 (0.47) LRRK2CXCR4CNR2CYP1A2CYP2D6
SCHEMBL542027 0.83 CCR3 (0.49) CXCR4CNR2CYP2D6CYP2C19
SCHEMBL542026 0.83 CCR3 (0.49) CXCR4CNR2CYP2D6CYP2C19
SCHEMBL10145329 0.82 LRRK2 (0.44) LRRK2CXCR4CNR2NR1H2

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-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
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
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 LRRK2 1659/4885CXCR4 350/4885CNR2 1/4885
US-20130310373-A1 PYRIMIDINE COMPOUND CNR2, CNR1, P2RY2 LRRK2 1707/4885CXCR4 206/4885CNR2 1/4885

“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.

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