SCHEMBL1335866

SCHEMBL1335866

COc1cccc(N2C[C@H]3CC[C@H](NC(=O)[C@@H]4C[C@@H](F)CN4)[C@H]3C2)c1

nearest known ligand 0.42

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
CACNA1B Q00975 3/20 0.42
MTNR1A P48039 1/20 0.39
MTNR1B P49286 1/20 0.39
TP53 P04637 1/20 0.36
CHRM4 P08173 2/20 0.36
NPY5R Q15761 1/20 0.36
CHRNB2 P17787 3/20 0.35
CHRNB4 P30926 3/20 0.35
CHRNA3 P32297 3/20 0.35
CHRNA4 P43681 3/20 0.35
MAPT P10636 2/20 0.34
FFAR4 Q5NUL3 1/20 0.34
CTSK P43235 1/20 0.34
ADRB1 P08588 1/20 0.34
ALDH1A1 P00352 2/20 0.34
SMN1; SMN2 Q16637 2/20 0.34
GFER P55789 1/20 0.34
NPSR1 Q6W5P4 1/20 0.34

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
SCHEMBL1335789 0.90 CACNA1B (0.45) CACNA1BTP53CHRM4CHRNB2CHRNB4
SCHEMBL1335079 0.89 CACNA1B (0.46) CACNA1BCHRM4
SCHEMBL16497846 0.89 CACNA1B (0.43) CACNA1BNPY5RFFAR4GFER
SCHEMBL1337036 0.89 CACNA1B (0.43) CACNA1BNPY5RFFAR4GFER
SCHEMBL16497797 0.88 CACNA1B (0.42) CACNA1BNPY5RMAPTALDH1A1
SCHEMBL1335871 0.88 CACNA1B (0.42) CACNA1BNPY5RCHRNB4CHRNA3
SCHEMBL1337322 0.88 CACNA1B (0.42) CACNA1BNPY5RMAPTALDH1A1
SCHEMBL1335007 0.85 CACNA1B (0.56) CACNA1BMAPTALDH1A1NPSR1
SCHEMBL1336419 0.85 CACNA1B (0.56) CACNA1BMAPTALDH1A1NPSR1
SCHEMBL1334927 0.85 NOTUM (0.41) CACNA1BCHRM4NPY5RCHRNB2CHRNB4

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-20110281870-A1 NOVEL SUBSTITUTED OCTAHYDROCYCLOPENTA[C]PYRROL-4-AMINES AS CALCIUM CHANNEL BLOCKERS ABBOTT LABORATORIES (US) 2011-11-17 US claimed
US-20110281870-A1 NOVEL SUBSTITUTED OCTAHYDROCYCLOPENTA[C]PYRROL-4-AMINES AS CALCIUM CHANNEL BLOCKERS ABBOTT LABORATORIES (US) 2011-11-17 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-20110281870-A1 NOVEL SUBSTITUTED OCTAHYDROCYCLOPENTA[C]PYRROL-4-AMINES AS CALCIUM CHANNEL BLOCKERS CACNA1C, ORAI1, CACNA1S CACNA1B 5/4885MTNR1A 889/4885MTNR1B 566/4885

“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.