SCHEMBL3604041

SCHEMBL3604041

COC(=O)C1NCCc2ccc([N+](=O)[O-])cc21

nearest known ligand 0.55

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 1/20 0.55
L3MBTL1 Q9Y468 1/20 0.55
PNMT P11086 5/20 0.45
ADRA2A P08913 3/20 0.45
MAPT P10636 2/20 0.43
TBXA2R P21731 1/20 0.43
HTR1A P08908 1/20 0.43
KDM1A O60341 1/20 0.42
MAPKAPK2 P49137 1/20 0.42
ADRA2B P18089 2/20 0.42
ADRA2C P18825 2/20 0.42
PKM P14618 1/20 0.41
HTT P42858 1/20 0.41
SLC6A3 Q01959 1/20 0.40

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
SCHEMBL6653187 0.86 ALDH1A1 (0.49) ALDH1A1L3MBTL1PNMTADRA2ATBXA2R
SCHEMBL11030540 0.86 ALDH1A1 (0.49) ALDH1A1L3MBTL1PNMTADRA2AMAPT
SCHEMBL5445373 0.84 TSHR (0.56) ALDH1A1L3MBTL1PNMTADRA2ATBXA2R
SCHEMBL7514000 0.81 ALDH1A1 (0.51) ALDH1A1L3MBTL1PNMTADRA2ATBXA2R
SCHEMBL27510090 0.81 ALDH1A1 (0.47) ALDH1A1L3MBTL1PNMTADRA2ATBXA2R
Hydrochloric Acid SCHEMBL7513995 0.80 ALDH1A1 (0.50) ALDH1A1L3MBTL1PNMTADRA2ATBXA2R
SCHEMBL4491436 0.80 MAPKAPK2 (0.46) MAPTKDM1AMAPKAPK2PKM
SCHEMBL8210443 0.78 ALDH1A1 (0.48) ALDH1A1L3MBTL1PNMTADRA2ATBXA2R
SCHEMBL1013537 0.78 ALDH1A1 (0.52) ALDH1A1L3MBTL1PNMTADRA2ATBXA2R
Hydrochloric Acid SCHEMBL7510081 0.77 ALDH1A1 (0.51) ALDH1A1L3MBTL1PNMTADRA2ATBXA2R

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-20100022582-A1 Tetrahydroisoquinoline Compound and Medicinal Use Thereof KYOTO PHARMACEUTICAL INDUSTRIES, LTD. (JP) 2010-01-28 US disclosed
EP-1857444-A1 TETRAHYDROISOQUINOLINE COMPOUND AND MEDICINAL USE THEREOF Kyoto Pharmaceutical Industries, Ltd. (JP) 2007-11-21 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 (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-20100022582-A1 Tetrahydroisoquinoline Compound and Medicinal Use Thereof ACAT1, ACAT2, LCAT ALDH1A1 88/4885L3MBTL1 3083/4885PNMT 653/4885

“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.