SCHEMBL5585669

SCHEMBL5585669

C[C@@H]1CNCCN1c1nccnc1OCCOc1nccnc1OCCC1CCCN1C

nearest known ligand 0.39

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
KRAS P01116 1/20 0.39
HTR2C P28335 3/20 0.37
HTR2A P28223 2/20 0.37
HTR2B P41595 2/20 0.37
CHRNB4 P30926 3/20 0.36
CHRNA3 P32297 3/20 0.36
EHMT2 Q96KQ7 1/20 0.34
CHRNB1 P11230 2/20 0.34
CHRNB2 P17787 2/20 0.34
CHRNA4 P43681 2/20 0.34
CHRNB3 Q05901 2/20 0.34
CHRNA1 P02708 1/20 0.34
CHRNA7 P36544 1/20 0.34

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
SCHEMBL3111253 0.91 CHRNB4 (0.47) KRASHTR2CHTR2AHTR2BCHRNB4
SCHEMBL7055867 0.84 CHRNB4 (0.53) KRASCHRNB4CHRNA3CHRNB1CHRNB2
SCHEMBL906007 0.84 CHRNB4 (0.53) KRASCHRNB4CHRNA3CHRNB1CHRNB2
Trifluoroacetic Acid SCHEMBL3121822 0.83 CHRNA3 (0.41) KRASHTR2CHTR2ACHRNB4CHRNA3
SCHEMBL4320148 0.79 HTR2C (0.53) HTR2CHTR2AHTR2B
SCHEMBL4308400 0.79 HTR2C (0.53) HTR2CHTR2AHTR2B
SCHEMBL4317284 0.79 HTR2C (0.53) HTR2CHTR2AHTR2B
Trifluoroacetic Acid SCHEMBL3114765 0.78 CHRNA3 (0.46) KRASHTR2CHTR2ACHRNB4CHRNA3
SCHEMBL4313298 0.76 HTR2C (0.39) HTR2CHTR2AHTR2BCHRNB2CHRNA4
SCHEMBL2641453 0.76 CHRNA7 (0.44) HTR2CCHRNB2CHRNA4CHRNA7

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-7226925-B2 Compounds, their use and preparation BIOVITRUM AB (SE) 2007-06-05 US disclosed
US-20040029888-A1 Novel compounds, their use and preparation PROXIMAGEN NEUROSCIENCE PLC (GB) 2004-02-12 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-20040029888-A1 Novel compounds, their use and preparation TPH1, TPH2, HTR1A KRAS 4604/4885HTR2C 7/4885HTR2A 14/4885

“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.