SCHEMBL1096017

SCHEMBL1096017

[2H]c1c(C)c(N)c(C)c(O)c1C

nearest known ligand 0.36

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
POLB P06746 1/20 0.36
ALDH1A1 P00352 2/20 0.33
GAA P10253 2/20 0.33
MAPT P10636 2/20 0.33
KDM4E B2RXH2 1/20 0.33
LMNA P02545 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
SCHEMBL12024356 0.77 POLB (0.40) POLBALDH1A1
SCHEMBL5848639 0.75 ALDH1A1 (0.46) POLBALDH1A1GAAMAPTKDM4E
SCHEMBL12934633 0.72 ALDH1A1 (0.33) ALDH1A1
SCHEMBL10781847 0.68 ALDH1A1 (0.50) POLBALDH1A1GAAMAPTKDM4E
SCHEMBL1095543 0.64 ALDH1A1 (0.41) ALDH1A1LMNA
SCHEMBL1095855 0.64 CYP3A4 (0.39)
SCHEMBL20000075 0.64 ALDH1A1 (0.32) ALDH1A1GAAMAPTKDM4ELMNA
SCHEMBL25021769 0.62 ALDH1A1 (0.31) ALDH1A1GAAMAPTKDM4ELMNA
SCHEMBL9446332 0.62 ALDH1A1 (0.31) ALDH1A1GAAMAPTKDM4ELMNA
SCHEMBL6842711 0.61 ERN1 (0.52) ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120107830-A1 REAGENTS FOR BIOMOLECULAR LABELING, DETECTION AND QUANTIFICATION EMPLOYING RAMAN SPECTROSCOPY PURDUE RESEARCH FOUNDATION 2012-05-03 US disclosed
US-8153827-B2 Reagents for biomolecular labeling, detection and quantification employing Raman spectroscopy PURDUE RESEARCH FOUNDATION (US) 2012-04-10 US disclosed
US-20090219526-A1 REAGENTS FOR BIOMOLECULAR LABELING, DETECTION AND QUANTIFICATION EMPLOYING RAMAN SPECTROSCOPY NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2009-09-03 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 (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-20120107830-A1 REAGENTS FOR BIOMOLECULAR LABELING, DETECTION AND QUANTIFICATION EMPLOYING RAMAN SPECTROSCOPY SRMS, UQCRB, UQCRC1 POLB 648/4885ALDH1A1 1681/4885GAA 2967/4885
US-20090219526-A1 REAGENTS FOR BIOMOLECULAR LABELING, DETECTION AND QUANTIFICATION EMPLOYING RAMAN SPECTROSCOPY SRMS, UQCRB, UQCRC1 POLB 748/4885ALDH1A1 1294/4885GAA 2898/4885

“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.