SCHEMBL4895608

SCHEMBL4895608

CNc1ccc(CCN(C)C)c(N)c1N

nearest known ligand 0.38

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
TAAR1 Q96RJ0 6/20 0.38
HTR2A P28223 7/20 0.37
HRH3 Q9Y5N1 2/20 0.34
HTR2C P28335 6/20 0.33
HTR2B P41595 5/20 0.33
HTR6 P50406 3/20 0.33
HTR1A P08908 2/20 0.33
HTR7 P34969 2/20 0.33
HTR5A P47898 2/20 0.33
DRD1 P21728 1/20 0.33
HTR1D P28221 1/20 0.33
HTR1B P28222 1/20 0.33
HTR1E P28566 1/20 0.33
ADORA2A P29274 1/20 0.33
ADORA2B P29275 1/20 0.33
DRD3 P35462 1/20 0.33

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
SCHEMBL12004944 0.77 TAAR1 (0.37) TAAR1HTR2AHRH3HTR2CHTR2B
SCHEMBL9688847 0.76 TAAR1 (0.41) TAAR1HTR2AHRH3HTR2CHTR2B
SCHEMBL9540845 0.72 HRH3 (0.36) TAAR1HTR2AHRH3HTR2CHTR2B
SCHEMBL9688670 0.71 AOC3 (0.50) HTR2AHTR6HTR1A
SCHEMBL11908240 0.71 HRH3 (0.39) TAAR1HRH3HTR7
SCHEMBL23089612 0.70 NOS1 (0.41) TAAR1HTR2AHRH3HTR2CHTR1A
SCHEMBL1264457 0.69 NOS1 (0.33)
SCHEMBL10425883 0.69 G6PD (0.41) TAAR1HTR2AHRH3HTR2CHTR2B
SCHEMBL4710713 0.68 HTR2A (0.51) TAAR1HTR2AHTR2CHTR2BHTR6
SCHEMBL29229089 0.68 TAAR1 (0.37) TAAR1HTR2AHRH3HTR2CHTR2B

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20080214562-A1 Chemical Compounds SMITHKLINE BEECHAM CORPORATION 2008-09-04 US 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-20080214562-A1 Chemical Compounds CCR5, CXCR4, CXCR3 TAAR1 2042/4885HTR2A 3458/4885HRH3 782/4885

“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.