SCHEMBL533860

SCHEMBL533860

COCCCC(CNC(C)=O)c1ccccc1C#CBr

nearest known ligand 0.38

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
MTNR1A P48039 9/20 0.38
MTNR1B P49286 8/20 0.38
HTR2C P28335 1/20 0.37
ALDH1A1 P00352 2/20 0.34
HPGD P15428 1/20 0.34
L3MBTL1 Q9Y468 1/20 0.34
POLB P06746 1/20 0.34
TDP1 Q9NUW8 1/20 0.34
KDM4E B2RXH2 1/20 0.33
LMNA P02545 1/20 0.33
ACACB O00763 1/20 0.33
CYP3A4 P08684 1/20 0.33
CYP2C9 P11712 1/20 0.33
CYP2C19 P33261 1/20 0.33

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
SCHEMBL557108 0.88 MTNR1A (0.36) MTNR1AMTNR1BHTR2CALDH1A1HPGD
SCHEMBL555862 0.81 MTNR1A (0.41) MTNR1AMTNR1BHTR2CALDH1A1HPGD
SCHEMBL534788 0.80 CYP3A4 (0.33) ALDH1A1HPGDKDM4ELMNACYP3A4
SCHEMBL27975504 0.67 CYSLTR2 (0.42) MTNR1AMTNR1B
SCHEMBL27495954 0.64 CYSLTR2 (0.50) MTNR1AMTNR1BHTR2C
SCHEMBL533834 0.62 MTNR1A (0.59) MTNR1AMTNR1BHTR2CLMNACYP2C19
SCHEMBL27893498 0.62 MTNR1A (0.48) MTNR1AMTNR1BHTR2CPOLBCYP2C9
SCHEMBL8594336 0.60 MTNR1A (0.61) MTNR1AMTNR1BL3MBTL1POLBLMNA
SCHEMBL29709911 0.58 GABRA1 (0.43) HTR2CHPGDL3MBTL1POLBLMNA
SCHEMBL14361142 0.58 MTNR1A (0.67) MTNR1AMTNR1BALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120035214-A1 RENIN INHIBITORS MERCK CANADA INC. (CA) 2012-02-09 US disclosed
EP-2413941-A1 RENIN INHIBITORS Merck Sharp & Dohme Corp. (US) 2012-02-08 EP disclosed
WO-2010114978-A1 RENIN INHIBITORS MERCK SHARP & DOHME CORP. (US) 2010-10-07 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 (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-20120035214-A1 RENIN INHIBITORS REN, ACE, AGTR1 MTNR1A 2293/4885MTNR1B 1285/4885HTR2C 2629/4885

“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.