SCHEMBL5448043

SCHEMBL5448043

O=C(O)C1NCCc2cc([N+](=O)[O-])ccc21

nearest known ligand 0.59

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.55
NPSR1 Q6W5P4 1/20 0.55
KDM1A O60341 1/20 0.50
ALDH1A1 P00352 1/20 0.49
L3MBTL1 Q9Y468 1/20 0.49
TBXA2R P21731 1/20 0.48
HTR1A P08908 1/20 0.48
PNMT P11086 5/20 0.48
ADRA2A P08913 3/20 0.48
ADRA2B P18089 1/20 0.42
ADRA2C P18825 1/20 0.42
CHRNB4 P30926 2/20 0.41
CHRNA3 P32297 2/20 0.41
CHRNB2 P17787 1/20 0.41
CHRNA4 P43681 1/20 0.41
SIRT2 Q8IXJ6 1/20 0.41

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
SCHEMBL5445373 0.90 TSHR (0.56) TSHRNPSR1KDM1AALDH1A1L3MBTL1
SCHEMBL28841783 0.86 PNMT (0.50) PNMTADRA2AADRA2BADRA2C
Hydrochloric Acid SCHEMBL20957756 0.84 PNMT (0.49) PNMTADRA2AADRA2BADRA2C
Hydrochloric Acid SCHEMBL19584353 0.84 PNMT (0.49) PNMTADRA2AADRA2BADRA2C
SCHEMBL8210443 0.81 ALDH1A1 (0.48) KDM1AALDH1A1L3MBTL1TBXA2RHTR1A
SCHEMBL29897771 0.80 PNMT (0.50) PNMTADRA2AADRA2BADRA2C
SCHEMBL19583533 0.80 PNMT (0.50) PNMTADRA2AADRA2BADRA2C
SCHEMBL1012989 0.78 ALDH1A1 (0.52) TSHRKDM1AALDH1A1L3MBTL1TBXA2R
SCHEMBL4573507 0.78 TSHR (0.62) TSHRNPSR1KDM1A
SCHEMBL25373658 0.77 TSHR (0.60) TSHRNPSR1KDM1A

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-20070203118-A1 SUBSTITUTED TETRAHYDROISOQUINOLINES USED IN THE FORM OF MMP INHIBITORS, METHOD FOR THE PRODUCTION AND USE THEREOF IN THE FORM OF DRUGS SANOFI-AVENTIS DEUTSCHLAND GMBH (DE) 2007-08-30 US disclosed
CN-101006059-A Substituted tetrahydroisoquinolines for use as MMP inhibitors, method for the production thereof, and use thereof in the form of medicaments SANOFI AVENTIS DEUTSCHLAND (DE) 2007-07-25 CN 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-20070203118-A1 SUBSTITUTED TETRAHYDROISOQUINOLINES USED IN THE FORM OF MMP INHIBITORS, METHOD FOR THE PRODUCTION AND USE THEREOF IN THE FORM OF DRUGS MMP9, MMP2, MMP3 TSHR 3422/4885NPSR1 1066/4885KDM1A 572/4885

“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.