SCHEMBL3171949

SCHEMBL3171949

CC(=O)NCCNc1cc(NC(=O)CN2CCC(N3CCCC3)CC2)nc(-c2ccccc2)n1

nearest known ligand 0.47

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ PARP1 P09874 4/20 0.47
▸ ALDH1A1 P00352 3/20 0.44
▸ KDM4E B2RXH2 2/20 0.44
▸ MAPT P10636 1/20 0.42
▸ TSHR P16473 1/20 0.42
▸ ALOX12 P18054 1/20 0.42
▸ ESR1 P03372 1/20 0.41
▸ ADORA3 P0DMS8 5/20 0.40
▸ ADORA2A P29274 5/20 0.40
▸ ADORA1 P30542 5/20 0.40
▸ ADORA2B P29275 1/20 0.40
▸ WNT3A P56704 2/20 0.40
▸ MEN1 O00255 1/20 0.39
▸ KMT2A Q03164 1/20 0.39
▸ ATM Q13315 1/20 0.39
▸ WNT1 P04628 1/20 0.39
▸ GSK3B P49841 1/20 0.39
▸ DYRK1A Q13627 1/20 0.39
▸ KDR P35968 1/20 0.39

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
SCHEMBL3170450 0.93 KDM4E (0.51) PARP1ALDH1A1KDM4EMAPTTSHR
SCHEMBL3257829 0.92 KDM4E (0.52) ALDH1A1KDM4EMAPTTSHRALOX12
SCHEMBL3171731 0.92 KDM4E (0.52) ALDH1A1KDM4EMAPTTSHRALOX12
SCHEMBL3164709 0.90 NPC1 (0.47) ALDH1A1KDM4EMAPTESR1ADORA3
SCHEMBL3163125 0.90 NPC1 (0.47) ALDH1A1KDM4EMAPTESR1ADORA3
SCHEMBL3161449 0.88 DRD4 (0.49) ALDH1A1ADORA3ADORA2AADORA1ADORA2B
SCHEMBL3172018 0.88 MEN1 (0.42) ALDH1A1ADORA3ADORA2AADORA1ADORA2B
SCHEMBL3163330 0.86 NPSR1 (0.48) ALDH1A1KDM4EMEN1KMT2A
SCHEMBL3171546 0.86 ADORA2A (0.40) TSHRADORA3ADORA2AADORA1ADORA2B
SCHEMBL3260230 0.86 ADORA3 (0.46) ALDH1A1ADORA3ADORA2AADORA1ADORA2B

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
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-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 PARP1 1917/4885ALDH1A1 2146/4885KDM4E 3572/4885
US-20030162764-A1 Pyrimidine A2b selective antagonist compounds, their synthesis and use ADORA2B, ADORA2A, ADORA3 PARP1 1727/4885ALDH1A1 1491/4885KDM4E 3588/4885

“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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