SCHEMBL29638229

SCHEMBL29638229

CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCC(=O)O

nearest known ligand 0.45

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ CMA1 P23946 1/20 0.43
▸ OPRM1 P35372 3/20 0.42
▸ OPRD1 P41143 2/20 0.42
▸ OPRK1 P41145 1/20 0.42
▸ NMUR2 Q9GZQ4 1/20 0.41
▸ NMUR1 Q9HB89 1/20 0.41

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
SCHEMBL29638228 0.88 NMUR2 (0.42) OPRM1OPRD1NMUR2NMUR1
SCHEMBL29638218 0.84 NMUR2 (0.45) OPRM1OPRD1NMUR2NMUR1
SCHEMBL30240004 0.83 DPP4 (0.47) CMA1OPRM1OPRD1OPRK1
SCHEMBL17450535 0.81 LMNA (0.47) OPRM1OPRD1OPRK1
SCHEMBL11772684 0.81 OPRM1 (0.47) OPRM1OPRD1OPRK1NMUR2NMUR1
SCHEMBL1372320 0.80 OPRM1 (0.57) OPRM1OPRD1
SCHEMBL1372327 0.80 OPRM1 (0.57) OPRM1OPRD1
SCHEMBL30272449 0.80 CAPN1 (0.44) OPRM1OPRD1OPRK1NMUR2NMUR1
SCHEMBL31031538 0.78 CAPN1 (0.47) CMA1
SCHEMBL11053303 0.76 KMT2A (0.46) CMA1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-112094324-B Synthesis method of carbetocin 宁波三生生物科技股份有限公司 2022-05-03 — — CN disclosed
Send feedback