SCHEMBL3455963

SCHEMBL3455963

COc1cc(-c2c(-c3ccco3)nc(N)nc2-c2ccco2)ccn1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 16/20 0.48
ADORA1 P30542 10/20 0.46
ADORA2B P29275 2/20 0.42
KDM4E B2RXH2 1/20 0.42
MEN1 O00255 1/20 0.42
ALDH1A1 P00352 1/20 0.42
POLB P06746 1/20 0.42
MAPT P10636 1/20 0.42
THRB P10828 1/20 0.42
HPGD P15428 1/20 0.42
ALOX12 P18054 1/20 0.42
PTPN7 P35236 1/20 0.42
HTT P42858 1/20 0.42
RECQL P46063 1/20 0.42
RAB9A P51151 1/20 0.42
BLM P54132 1/20 0.42
KMT2A Q03164 1/20 0.42
MCL1 Q07820 1/20 0.42
TDP1 Q9NUW8 1/20 0.42
ADORA3 P0DMS8 1/20 0.41

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
SCHEMBL3455120 0.88 ADORA2A (0.44) ADORA2AADORA1ADORA2BALDH1A1RAB9A
SCHEMBL3455129 0.85 ADORA2A (0.43) ADORA2AADORA1ADORA2BKDM4EALDH1A1
SCHEMBL3455887 0.84 KDM4E (0.42) ADORA2AADORA1ADORA2BKDM4EMEN1
SCHEMBL3455897 0.84 ADORA1 (0.45) ADORA2AADORA1ADORA2B
SCHEMBL3455554 0.83 ADORA2A (0.51) ADORA2AADORA1ADORA2BKDM4EMEN1
SCHEMBL3456160 0.82 ADORA2A (0.51) ADORA2AADORA1ADORA2BKDM4EMEN1
SCHEMBL15921445 0.80 KDM4E (0.43) ADORA2AKDM4EMEN1ALDH1A1POLB
SCHEMBL3455250 0.80 ADORA2A (0.49) ADORA2AADORA1ADORA2B
SCHEMBL13942285 0.80 ADORA2A (0.46) ADORA2AADORA1ADORA2BKDM4EMEN1
SCHEMBL3455951 0.80 ADORA2A (0.52) ADORA2AADORA1ADORA2BKDM4EMEN1

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-2246344-A1 Pyrimidine compounds and medicinal composition thereof Eisai R&D Management Co., Ltd. (JP) 2010-11-03 EP claimed
EP-2246344-A1 Pyrimidine compounds and medicinal composition thereof Eisai R&D Management Co., Ltd. (JP) 2010-11-03 EP disclosed
US-20090030023-A1 PYRIMIDINE COMPOUNDS AND MEDICINAL COMPOSITION THEREOF HARADA HITOSHI 2009-01-29 US disclosed
US-20090030023-A1 PYRIMIDINE COMPOUNDS AND MEDICINAL COMPOSITION THEREOF HARADA HITOSHI 2009-01-29 US disclosed
US-20090030023-A1 PYRIMIDINE COMPOUNDS AND MEDICINAL COMPOSITION THEREOF HARADA HITOSHI 2009-01-29 US disclosed
US-7396836-B2 Pyrimidine compound and medicinal composition thereof EISAI R&D MANAGEMENT CO., LTD. (JP) 2008-07-08 US disclosed
US-7396836-B2 Pyrimidine compound and medicinal composition thereof EISAI R&D MANAGEMENT CO., LTD. (JP) 2008-07-08 US disclosed
US-7396836-B2 Pyrimidine compound and medicinal composition thereof EISAI R&D MANAGEMENT CO., LTD. (JP) 2008-07-08 US disclosed
US-20050004149-A1 Pyrimidine compound and medicinal composition thereof EISAI R&D MANAGEMENT CO., LTD. (JP) 2005-01-06 US disclosed
EP-1439175-A1 PYRIMIDINE COMPOUND AND MEDICINAL COMPOSITION THEREOF Eisai Co., Ltd. (JP) 2004-07-21 EP 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-20090030023-A1 PYRIMIDINE COMPOUNDS AND MEDICINAL COMPOSITION THEREOF CBR3, AHR, HCCS ADORA2A 539/4885ADORA1 328/4885ADORA2B 307/4885
US-20050004149-A1 Pyrimidine compound and medicinal composition thereof ADORA2B, ADORA2A, ADORA3 ADORA2A 2/4885ADORA1 4/4885ADORA2B 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.