SCHEMBL541605

SCHEMBL541605

O=C(NCC1CCOCC1)c1cnc(N[C@@H]2C[C@H]3CC[C@@H]2C3)nc1C(F)(F)F

nearest known ligand 0.62

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ CNR2 P34972 20/20 0.62
▸ CYP1A2 P05177 6/20 0.62
▸ CYP2C19 P33261 6/20 0.62
▸ CYP2D6 P10635 4/20 0.62
▸ CYP2C9 P11712 7/20 0.61
▸ CYP3A4 P08684 6/20 0.61
▸ CNR1 P21554 1/20 0.44

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
SCHEMBL541606 1.00 CNR2 (0.62) CNR2CYP1A2CYP2C19CYP2D6CYP2C9
SCHEMBL541562 0.81 CNR2 (0.64) CNR2CYP1A2CYP2C19CYP2D6CYP2C9
SCHEMBL6525301 0.80 KDR (0.42) CNR2CYP1A2CYP2C19CYP2D6CYP2C9
SCHEMBL6525303 0.80 KDR (0.42) CNR2CYP1A2CYP2C19CYP2D6CYP2C9
SCHEMBL541610 0.80 KDR (0.42) CNR2CYP1A2CYP2C19CYP2D6CYP2C9
SCHEMBL541609 0.80 KDR (0.42) CNR2CYP1A2CYP2C19CYP2D6CYP2C9
SCHEMBL15397178 0.80 CNR2 (0.60) CNR2CYP1A2CYP2C19CYP2D6CYP2C9
SCHEMBL541600 0.80 KDR (0.45) CNR2
SCHEMBL541601 0.80 KDR (0.45) CNR2
SCHEMBL13141747 0.79 CNR2 (0.61) CNR2CYP1A2CYP2C19CYP2D6CYP2C9

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
US-20130310373-A1 PYRIMIDINE COMPOUND ASTELLAS PHARMA INC. (JP) 2013-11-21 — — US disclosed
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 CNR2 1/4885CYP1A2 1037/4885CYP2C19 1513/4885
US-20130310373-A1 PYRIMIDINE COMPOUND CNR2, CNR1, P2RY2 CNR2 1/4885CYP1A2 991/4885CYP2C19 1242/4885

“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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