SCHEMBL3455246

SCHEMBL3455246

NCCCCNc1cc(-c2c(-c3ccco3)nc(N)nc2-c2ccco2)ccn1

nearest known ligand 0.42

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
HRH3 Q9Y5N1 1/20 0.42
KARS1 Q15046 2/20 0.42
ADORA2A P29274 13/20 0.40
ADORA1 P30542 6/20 0.40
CDK1 P06493 1/20 0.40
KDR P35968 1/20 0.40
PIM1 P11309 2/20 0.39
CSNK2A1 P68400 1/20 0.37
ADORA2B P29275 1/20 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
SCHEMBL3455656 0.97 HRH3 (0.46) HRH3KARS1ADORA2AADORA1CDK1
SCHEMBL3455140 0.92 PIM1 (0.44) KARS1ADORA2AADORA1PIM1CSNK2A1
SCHEMBL3456373 0.89 TLR8 (0.47) ADORA2AADORA1CDK1KDRADORA2B
SCHEMBL3455078 0.87 ADORA2A (0.42) ADORA2AADORA1ADORA2B
SCHEMBL3455863 0.87 KARS1 (0.43) KARS1ADORA2AADORA1CDK1KDR
SCHEMBL14138338 0.86 KARS1 (0.38) HRH3KARS1ADORA2AADORA1CDK1
SCHEMBL3455793 0.84 ADORA2A (0.43) ADORA2AADORA1ADORA2B
SCHEMBL3455266 0.81 ADORA2A (0.47) ADORA2AADORA1ADORA2B
SCHEMBL13942285 0.80 ADORA2A (0.46) ADORA2AADORA1ADORA2B
SCHEMBL3455101 0.77 ADORA2A (0.46) ADORA2AADORA1ADORA2B

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 HRH3 21/4885KARS1 163/4885ADORA2A 539/4885
US-20050004149-A1 Pyrimidine compound and medicinal composition thereof ADORA2B, ADORA2A, ADORA3 HRH3 122/4885KARS1 1726/4885ADORA2A 2/4885

“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.