SCHEMBL3162386

SCHEMBL3162386

CC(=O)NCCNc1cc(NC(=O)CN2CCC(C#N)(c3ccccc3)CC2)nc(-c2ccccc2)n1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ OPRD1 P41143 1/20 0.46
▸ ADRA1D P25100 6/20 0.44
▸ ADRA1A P35348 6/20 0.44
▸ ADRA1B P35368 5/20 0.44
▸ PDE4A P27815 2/20 0.40
▸ PDE4B Q07343 2/20 0.40
▸ PDE4C Q08493 2/20 0.40
▸ PDE4D Q08499 2/20 0.40
▸ USP2 O75604 1/20 0.40
▸ CYP1A2 P05177 1/20 0.40
▸ CYP3A4 P08684 1/20 0.40
▸ CYP2D6 P10635 1/20 0.40
▸ CLK4 Q9HAZ1 1/20 0.40
▸ ADORA2A P29274 3/20 0.38
▸ ADORA1 P30542 3/20 0.38
▸ ADORA3 P0DMS8 2/20 0.38
▸ ADORA2B P29275 1/20 0.38
▸ DRD2 P14416 1/20 0.38
▸ DRD3 P35462 1/20 0.38
▸ OPRL1 P41146 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
SCHEMBL3161795 0.90 ADRA1A (0.45) OPRD1ADRA1DADRA1AADRA1BUSP2
SCHEMBL3165134 0.88 ALDH1A1 (0.48) ADORA2AADORA1ADORA3ADORA2B
SCHEMBL3170318 0.87 LMNA (0.42) OPRD1CYP1A2CYP3A4CLK4ADORA2A
SCHEMBL3175930 0.87 CHRM4 (0.40) OPRD1ADRA1DADRA1AADRA1BUSP2
SCHEMBL3164709 0.84 NPC1 (0.47) ADORA2AADORA1ADORA3ADORA2B
SCHEMBL3163125 0.84 NPC1 (0.47) ADORA2AADORA1ADORA3ADORA2B
SCHEMBL3171920 0.83 ADORA1 (0.47) ADORA2AADORA1ADORA3ADORA2B
SCHEMBL3162879 0.83 UTS2R (0.44) ADORA2AADORA1ADORA3ADORA2BDRD2
SCHEMBL3169426 0.83 POLB (0.45) CYP1A2ADORA2AADORA1ADORA3ADORA2B
SCHEMBL3163863 0.83 POLB (0.45) OPRD1ADRA1AUSP2CYP1A2CYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1465631-B1 PYRIMIDINE A2B SELECTIVE ANTAGONIST COMPOUNDS, THEIR SYNTHESIS AND USE OSI PHARM INC (US) 2010-02-24 — — EP disclosed
US-7501407-B2 Pyrimidine A2B selective antagonist compounds, their synthesis and use OSI PHARMACEUTICALS, INC. (US) 2009-03-10 — — US disclosed
US-7501407-B2 Pyrimidine A2B selective antagonist compounds, their synthesis and use OSI PHARMACEUTICALS, INC. (US) 2009-03-10 — — US disclosed
US-7501407-B2 Pyrimidine A2B selective antagonist compounds, their synthesis and use OSI PHARMACEUTICALS, INC. (US) 2009-03-10 — — US disclosed
US-6916804-B2 Pyrimidine A2b selective antagonist compounds, their synthesis and use OSI PHARMACEUTICALS, INC. (US) 2005-07-12 — — US disclosed
US-20050119271-A1 Pyrimidine A2B selective antagonist compounds, their synthesis and use OSI PHARMACEUTICALS, INC. 2005-06-02 — — US disclosed
EP-1465631-A4 PYRIMIDINE A2B SELECTIVE ANTAGONIST COMPOUNDS, THEIR SYNTHESIS AND USE OSI PHARM INC (US) 2005-03-30 — — EP disclosed
EP-1465631-A2 PYRIMIDINE A2B SELECTIVE ANTAGONIST COMPOUNDS, THEIR SYNTHESIS AND USE OSI Pharmaceuticals, Inc. (US) 2004-10-13 — — EP disclosed
US-20030162764-A1 Pyrimidine A2b selective antagonist compounds, their synthesis and use OSI PHARMACEUTICALS, INC. 2003-08-28 — — US disclosed
WO-2003053366-A2 PYRIMIDINE A2B SELECTIVE ANTAGONIST COMPOUNDS, THEIR SYNTHESIS AND USE OSI PHARMACEUTICALS, INC. (US) 2003-07-03 — — WO 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-20050119271-A1 Pyrimidine A2B selective antagonist compounds, their synthesis and use ADORA2B, ADORA2A, ADORA3 OPRD1 302/4885ADRA1D 104/4885ADRA1A 77/4885
US-20030162764-A1 Pyrimidine A2b selective antagonist compounds, their synthesis and use ADORA2B, ADORA2A, ADORA3 OPRD1 188/4885ADRA1D 52/4885ADRA1A 45/4885

“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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