SCHEMBL3060693

SCHEMBL3060693

CC(=O)NCCc1ccccc1[N+](=O)[O-]

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MTNR1A P48039 5/20 0.56
MTNR1B P49286 4/20 0.56
CYP2C19 P33261 3/20 0.55
POLB P06746 2/20 0.55
PTPN1 P18031 1/20 0.54
MEN1 O00255 3/20 0.54
KMT2A Q03164 3/20 0.54
NPC1 O15118 2/20 0.54
RAB9A P51151 2/20 0.54
SMN1; SMN2 Q16637 2/20 0.54
NQO2 P16083 3/20 0.50
ALDH1A1 P00352 2/20 0.50
TSHR P16473 2/20 0.50
CYP3A4 P08684 1/20 0.50
CYP2D6 P10635 1/20 0.50
MAOB P27338 1/20 0.49
LMNA P02545 1/20 0.49
CYP1A2 P05177 1/20 0.49
PKM P14618 1/20 0.49
BLM P54132 1/20 0.49

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
SCHEMBL20511418 0.85 MEN1 (0.62) CYP2C19POLBPTPN1MEN1KMT2A
SCHEMBL1694357 0.85 KMT2A (0.55) CYP2C19POLBPTPN1MEN1KMT2A
SCHEMBL27621154 0.81 CYP2C19 (0.56) CYP2C19POLBPTPN1MEN1KMT2A
SCHEMBL5874016 0.80 ALDH1A1 (0.50) MTNR1AMTNR1BCYP2C19POLBPTPN1
SCHEMBL30408678 0.80 NQO2 (0.53) CYP2C19POLBPTPN1MEN1KMT2A
SCHEMBL6682212 0.80 NQO2 (0.53) CYP2C19POLBPTPN1MEN1KMT2A
SCHEMBL5108066 0.80 ALDH1A1 (0.56) CYP2C19POLBPTPN1MEN1KMT2A
SCHEMBL25001237 0.79 MTNR1A (0.65) MTNR1AMTNR1BCYP2C19MEN1KMT2A
SCHEMBL30580934 0.79 MTNR1A (0.65) MTNR1AMTNR1BCYP2C19MEN1KMT2A
SCHEMBL7369567 0.78 NPC1 (0.64) MEN1KMT2ANPC1RAB9ASMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7842688-B2 Organic compounds NOVARTIS PHARMA AG (CH) 2010-11-30 US disclosed
US-7790715-B2 Organic compounds NOVARTIS AG (CH) 2010-09-07 US disclosed
US-20090012055-A1 Organic compounds HEROLD PETER 2009-01-08 US disclosed
EP-1961752-A2 Piperidine Compounds Speedel Experimenta AG (CH) 2008-08-27 EP disclosed
US-20070010511-A1 Organic compounds NOVARTIS PHARMA AG (CH) 2007-01-11 US disclosed
EP-1670760-A1 ORGANIC COMPOUNDS Speedel Experimenta AG (CH) 2006-06-21 EP disclosed
WO-2005061457-A1 ORGANIC COMPOUNDS SPEEDEL EXPERIMENTA AG (CH) 2005-07-07 WO 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-20090012055-A1 Organic compounds REN, ACE, ACE2 MTNR1A 2695/4885MTNR1B 1389/4885CYP2C19 57/4885
US-20070010511-A1 Organic compounds REN, ACE, ACE2 MTNR1A 2695/4885MTNR1B 1389/4885CYP2C19 57/4885

“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.