SCHEMBL3055877

SCHEMBL3055877

COC(=O)Cc1cc(C(=O)c2ccc3cc(-c4ccccc4)n(CCCCNC(=O)OC(C)(C)C)c3c2)sc1-c1ccccc1

nearest known ligand 0.46

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
MTNR1A P48039 2/20 0.39
MTNR1B P49286 2/20 0.39
BRD4 O60885 2/20 0.38
STING1 Q86WV6 3/20 0.37
CYP3A4 P08684 1/20 0.37
CYP2D6 P10635 1/20 0.37
CYP2C9 P11712 1/20 0.37
CYP2C19 P33261 1/20 0.37
CNR2 P34972 1/20 0.37
CACNA1G O43497 3/20 0.37
NR1H2 P55055 1/20 0.36
DRD2 P14416 3/20 0.36
PIM1 P11309 1/20 0.35
PIM3 Q86V86 1/20 0.35

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
SCHEMBL3056343 0.99 MTNR1A (0.39) MTNR1AMTNR1BBRD4STING1CYP3A4
SCHEMBL3052808 0.94 BRD4 (0.39) MTNR1AMTNR1BBRD4STING1CYP3A4
SCHEMBL3056704 0.93 BRD4 (0.38) MTNR1AMTNR1BBRD4STING1CYP3A4
SCHEMBL3056674 0.92 MTNR1A (0.39) MTNR1AMTNR1BBRD4STING1CYP3A4
SCHEMBL3057578 0.91 MTNR1A (0.38) MTNR1AMTNR1BBRD4STING1CYP3A4
SCHEMBL3056346 0.86 MTNR1A (0.34) MTNR1AMTNR1BCNR2NR1H2
SCHEMBL3055878 0.85 MTNR1A (0.35) MTNR1AMTNR1BNR1H2
SCHEMBL5091510 0.82 MTNR1A (0.41) MTNR1AMTNR1BBRD4STING1CYP3A4
SCHEMBL3060606 0.80 STING1 (0.36) MTNR1AMTNR1BBRD4STING1CYP3A4
SCHEMBL3056705 0.79 ACLY (0.35) MTNR1AMTNR1BNR1H2

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-8492428-B2 Small-molecule botulinum toxin inhibitors MAYO FOUNDATION FOR MEDICAL EDUCATION AND RESEARCH (US) 2013-07-23 US disclosed
US-20100260778-A1 SMALL-MOLECULE BOTULINUM TOXIN INHIBITORS MAYO FOUNDATION FOR MEDICAL EDUCATION AND RESEARCH 2010-10-14 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-20100260778-A1 SMALL-MOLECULE BOTULINUM TOXIN INHIBITORS BTD, RAC2, BTN3A1 MTNR1A 992/4885MTNR1B 759/4885BRD4 1667/4885

“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.