SCHEMBL440763

SCHEMBL440763

CC(C)c1nc(C2CCC(C(=O)NCCN)CC2)no1

nearest known ligand 0.41

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
MTNR1A P48039 3/20 0.41
MTNR1B P49286 3/20 0.41
HCRTR1 O43613 1/20 0.38
HCRTR2 O43614 1/20 0.38
SMYD3 Q9H7B4 4/20 0.35
IDH1 O75874 2/20 0.34
CCR5 P51681 1/20 0.33
ROCK2 O75116 1/20 0.33
LMNA P02545 1/20 0.33
HTT P42858 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33
ADORA1 P30542 2/20 0.32
NR1H4 Q96RI1 2/20 0.32
GNAI3 P08754 1/20 0.32
GNAO1 P09471 1/20 0.32
GNAI1 P63096 1/20 0.32
ADORA2A P29274 1/20 0.31
HSD11B1 P28845 1/20 0.31

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
SCHEMBL440762 1.00 MTNR1A (0.41) MTNR1AMTNR1BHCRTR1HCRTR2SMYD3
Trifluoroacetic Acid SCHEMBL438004 0.93 MTNR1A (0.37) MTNR1AMTNR1BHCRTR1HCRTR2SMYD3
SCHEMBL2596218 0.84 HCRTR1 (0.41) MTNR1AMTNR1BHCRTR1HCRTR2SMYD3
SCHEMBL443068 0.82 KMT2A (0.39) MTNR1AMTNR1BHCRTR1HCRTR2HTT
SCHEMBL443067 0.82 KMT2A (0.39) MTNR1AMTNR1BHCRTR1HCRTR2HTT
SCHEMBL438019 0.78 HCRTR1 (0.44) HCRTR1HCRTR2IDH1NR1H4
SCHEMBL408844 0.78 HCRTR1 (0.44) HCRTR1HCRTR2IDH1NR1H4
SCHEMBL408884 0.77 HCRTR1 (0.42) HCRTR1HCRTR2IDH1ADORA1NR1H4
SCHEMBL408799 0.77 HCRTR1 (0.42) HCRTR1HCRTR2IDH1ADORA1NR1H4
SCHEMBL439231 0.77 MTNR1A (0.42) MTNR1AMTNR1BCCR5LMNAHTT

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-20120065196-A1 AMIDE COMPOUNDS TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-03-15 US disclosed
US-20120065196-A1 AMIDE COMPOUNDS TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-03-15 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 (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-20120065196-A1 AMIDE COMPOUNDS DGAT2, DGAT1, DLAT MTNR1A 1862/4885MTNR1B 1684/4885HCRTR1 1535/4885

“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.