SCHEMBL541601

SCHEMBL541601

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

nearest known ligand 0.45

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ KDR P35968 1/20 0.45
▸ AURKB Q96GD4 1/20 0.45
▸ GABBR2 O75899 9/20 0.43
▸ GABBR1 Q9UBS5 9/20 0.43
▸ PDE5A O76074 1/20 0.43
▸ PDE9A O76083 1/20 0.43
▸ JAK2 O60674 1/20 0.42
▸ JAK1 P23458 1/20 0.42
▸ JAK3 P52333 1/20 0.42
▸ HRH4 Q9H3N8 2/20 0.39
▸ HPGD P15428 1/20 0.38
▸ CNR2 P34972 1/20 0.38
▸ BRS3 P32247 2/20 0.37

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
SCHEMBL541600 1.00 KDR (0.45) KDRAURKBGABBR2GABBR1PDE5A
SCHEMBL12796034 0.88 JAK2 (0.42) KDRAURKBJAK2JAK1JAK3
SCHEMBL541571 0.88 MAPT (0.48) KDRAURKBGABBR2GABBR1JAK2
SCHEMBL541572 0.88 MAPT (0.48) KDRAURKBGABBR2GABBR1JAK2
SCHEMBL6525303 0.82 KDR (0.42) KDRAURKBGABBR2GABBR1HRH4
SCHEMBL541609 0.82 KDR (0.42) KDRAURKBGABBR2GABBR1HRH4
SCHEMBL6525301 0.82 KDR (0.42) KDRAURKBGABBR2GABBR1HRH4
SCHEMBL541610 0.82 KDR (0.42) KDRAURKBGABBR2GABBR1HRH4
SCHEMBL541904 0.82 KDR (0.41) KDRAURKBGABBR2GABBR1JAK2
SCHEMBL10145269 0.82 KDR (0.41) KDRAURKBGABBR2GABBR1JAK2

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 KDR 631/4885AURKB 3221/4885GABBR2 254/4885
US-20130310373-A1 PYRIMIDINE COMPOUND CNR2, CNR1, P2RY2 KDR 562/4885AURKB 3462/4885GABBR2 272/4885

“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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