SCHEMBL4199177

SCHEMBL4199177

CCC(C)c1cnc(-n2cccn2)nc1C.CCN(N)CC

nearest known ligand 0.34

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 7/20 0.34
ADORA3 P0DMS8 1/20 0.32
ADORA2B P29275 1/20 0.32
ADORA1 P30542 1/20 0.32
PDE1A P54750 3/20 0.31
PDE1B Q01064 3/20 0.31
PDE1C Q14123 3/20 0.31
NLRP3 Q96P20 1/20 0.31
KDM4E B2RXH2 1/20 0.31
ALDH1A1 P00352 1/20 0.31
HCRTR1 O43613 1/20 0.30
HCRTR2 O43614 1/20 0.30

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
SCHEMBL4195359 0.69 ADORA2A (0.40) ADORA2AADORA3ADORA2BADORA1KDM4E
SCHEMBL4199176 0.68 ADORA2A (0.38) ADORA2AADORA3ADORA2BADORA1NLRP3
SCHEMBL10677397 0.66 ADORA2A (0.40) ADORA2AADORA3ADORA2BADORA1NLRP3
SCHEMBL4199174 0.66 ADORA2A (0.38) ADORA2AADORA3ADORA2BADORA1
SCHEMBL26578140 0.64 HSP90AA1 (0.36) KDM4E
SCHEMBL18218832 0.63 ALDH1A1 (0.44) ADORA2AADORA3ADORA2BADORA1KDM4E
SCHEMBL27992031 0.63 ADORA2A (0.61) ADORA2AADORA3ADORA2BADORA1KDM4E
SCHEMBL10162549 0.62 ADORA2A (0.40) ADORA2AADORA3ADORA2BADORA1KDM4E
SCHEMBL10130932 0.62 ADORA2A (0.38) ADORA2AADORA3ADORA2BADORA1KDM4E
SCHEMBL12640004 0.62 PCSK9 (0.44) KDM4EALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090042917-A1 Aminopyrimidine Derivative and Plant Disease Control Agent for Agricultural or Horticultural Use KUMIAI CHEMICAL INDUSTRY CO., LTD. (JP) 2009-02-12 US disclosed
EP-2006288-A1 AMINOPYRIDINE DERIVATIVE AND PLANT DISEASE CONTROL AGENT FOR AGRICULTURAL OR HORTICULTURAL USE KUMIAI CHEMICAL INDUSTRY CO., LTD. (JP) 2008-12-24 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 (1 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-20090042917-A1 Aminopyrimidine Derivative and Plant Disease Control Agent for Agricultural or Horticultural Use DPYD, PM20D2, PDCD11 ADORA2A 608/4885ADORA3 765/4885ADORA2B 615/4885

“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.