SCHEMBL3455129

SCHEMBL3455129

CCCOc1cc(-c2c(-c3ccco3)nc(N)nc2-c2ccco2)ccn1

nearest known ligand 0.43

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 18/20 0.43
ADORA1 P30542 9/20 0.43
KDM4E B2RXH2 1/20 0.40
NPC1 O15118 1/20 0.40
ALDH1A1 P00352 1/20 0.40
TP53 P04637 1/20 0.40
MAPT P10636 1/20 0.40
HPGD P15428 1/20 0.40
TSHR P16473 1/20 0.40
CASP3 P42574 1/20 0.40
RAB9A P51151 1/20 0.40
SMN1; SMN2 Q16637 1/20 0.40
SENP8 Q96LD8 1/20 0.40
HSD17B10 Q99714 1/20 0.40
SENP7 Q9BQF6 1/20 0.40
SENP6 Q9GZR1 1/20 0.40
ADORA2B P29275 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
SCHEMBL3455887 0.94 KDM4E (0.42) ADORA2AADORA1KDM4ENPC1ALDH1A1
SCHEMBL3455120 0.91 ADORA2A (0.44) ADORA2AADORA1NPC1ALDH1A1RAB9A
SCHEMBL3455897 0.89 ADORA1 (0.45) ADORA2AADORA1ADORA2B
SCHEMBL3455963 0.85 ADORA2A (0.48) ADORA2AADORA1KDM4EALDH1A1MAPT
SCHEMBL3455974 0.81 ADORA2A (0.42) ADORA2AADORA1KDM4ENPC1ALDH1A1
SCHEMBL3456160 0.79 ADORA2A (0.51) ADORA2AADORA1KDM4EALDH1A1MAPT
SCHEMBL3455078 0.78 ADORA2A (0.42) ADORA2AADORA1ADORA2B
SCHEMBL3455793 0.78 ADORA2A (0.43) ADORA2AADORA1ADORA2B
SCHEMBL3456373 0.76 TLR8 (0.47) ADORA2AADORA1KDM4EALDH1A1MAPT
SCHEMBL3455554 0.76 ADORA2A (0.51) ADORA2AADORA1KDM4EALDH1A1MAPT

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 328/4885KDM4E 2412/4885
US-20050004149-A1 Pyrimidine compound and medicinal composition thereof ADORA2B, ADORA2A, ADORA3 ADORA2A 2/4885ADORA1 4/4885KDM4E 3743/4885

“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.