SCHEMBL3397753

SCHEMBL3397753

COc1cccc(CNCCCNC(C)=O)c1

nearest known ligand 0.73

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
MTNR1A P48039 7/20 0.73
MTNR1B P49286 6/20 0.73
CHRM2 P08172 1/20 0.68
MEN1 O00255 2/20 0.62
ALDH1A1 P00352 2/20 0.62
KMT2A Q03164 2/20 0.62
KDM4E B2RXH2 1/20 0.62
HTT P42858 1/20 0.59
SMN1; SMN2 Q16637 1/20 0.59
SCN8A Q9UQD0 1/20 0.57
MMP13 P45452 1/20 0.56
HDAC1 Q13547 1/20 0.54

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
SCHEMBL3400228 0.92 MTNR1A (0.68) MTNR1AMTNR1BCHRM2MEN1ALDH1A1
SCHEMBL8928104 0.85 MTNR1A (1.00) MTNR1AMTNR1B
SCHEMBL660541 0.84 MMP13 (0.70) MTNR1AMTNR1BMEN1ALDH1A1KMT2A
SCHEMBL8928132 0.83 MTNR1A (0.92) MTNR1AMTNR1BKMT2AHDAC1
Hydrochloric Acid SCHEMBL29194804 0.83 MMP13 (0.68) MTNR1AMTNR1BMEN1ALDH1A1KMT2A
SCHEMBL13391003 0.81 CHRM2 (0.77) CHRM2MEN1ALDH1A1KMT2AKDM4E
SCHEMBL18767114 0.81 CHRM2 (0.77) CHRM2MEN1ALDH1A1KMT2AKDM4E
SCHEMBL876345 0.81 MTNR1A (0.83) MTNR1AMTNR1BCHRM2ALDH1A1SMN1; SMN2
Hydrochloric Acid SCHEMBL6127176 0.81 CHRM2 (0.94) CHRM2MEN1ALDH1A1KMT2AKDM4E
SCHEMBL4916089 0.81 CHRM2 (0.81) CHRM2MEN1ALDH1A1KMT2AKDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20160221932-A1 Methods and Uses of Melatonin Ligands DOMINGUEZ LOPEZ SERGIO (US) 2016-08-04 US claimed
EP-1973868-B1 Novel elatonin ligands having antidepressant activity as well as sleep inducing properties UNIV MCGILL (CA) 2015-09-09 EP claimed
WO-2015021535-A1 METHODS AND USES OF MELATONIN LIGANDS GOBBI GABRIELLA (CA) 2015-02-19 WO claimed
US-20150045442-A1 NOVEL MELATONIN LIGANDS HAVING ANTIDEPRESSANT ACTIVITY AS WELL AS SLEEP INDUCING PROPERTIES GOBBI GABRIELLA (CA) 2015-02-12 US claimed
US-20100267836-A1 NOVEL MELATONIN LIGANDS HAVING ANTIDEPRESSANT ACTIVITY AS WELL AS SLEEP INDUCING PROPERTIES UNIVERSITA DEGLI STUDI DI MILANO (IT) 2010-10-21 US claimed
US-20160221932-A1 Methods and Uses of Melatonin Ligands DOMINGUEZ LOPEZ SERGIO (US) 2016-08-04 US disclosed
EP-1973868-B1 Novel elatonin ligands having antidepressant activity as well as sleep inducing properties UNIV MCGILL (CA) 2015-09-09 EP disclosed
WO-2015021535-A1 METHODS AND USES OF MELATONIN LIGANDS GOBBI GABRIELLA (CA) 2015-02-19 WO disclosed
US-20150045442-A1 NOVEL MELATONIN LIGANDS HAVING ANTIDEPRESSANT ACTIVITY AS WELL AS SLEEP INDUCING PROPERTIES GOBBI GABRIELLA (CA) 2015-02-12 US disclosed
US-8791163-B2 Melatonin ligands having antidepressant activity as well as sleep inducing properties MCGILL UNIVERSITY (CA) 2014-07-29 US disclosed
US-20100267836-A1 NOVEL MELATONIN LIGANDS HAVING ANTIDEPRESSANT ACTIVITY AS WELL AS SLEEP INDUCING PROPERTIES UNIVERSITA DEGLI STUDI DI MILANO (IT) 2010-10-21 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 (3 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-20160221932-A1 Methods and Uses of Melatonin Ligands MTNR1A, MTNR1B, MC3R MTNR1A 1/4885MTNR1B 2/4885CHRM2 63/4885
US-20100267836-A1 NOVEL MELATONIN LIGANDS HAVING ANTIDEPRESSANT ACTIVITY AS WELL AS SLEEP INDUCING PROPERTIES HCRTR1, HCRTR2, MTNR1A MTNR1A 3/4885MTNR1B 5/4885CHRM2 58/4885
US-20150045442-A1 NOVEL MELATONIN LIGANDS HAVING ANTIDEPRESSANT ACTIVITY AS WELL AS SLEEP INDUCING PROPERTIES HCRTR1, HCRTR2, MTNR1A MTNR1A 3/4885MTNR1B 5/4885CHRM2 58/4885

“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.