SCHEMBL14950244

SCHEMBL14950244

CCCCC[C@H](NC(=O)[C@@H](NC(=O)C(CC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O

nearest known ligand 0.53

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
CMA1 P23946 1/20 0.53
CALCRL Q16602 3/20 0.51
SLC6A2 P23975 1/20 0.50
APLNR P35414 1/20 0.50
AGTR2 P50052 5/20 0.50
AGTR1 P30556 4/20 0.50
OPRM1 P35372 1/20 0.49
OPRD1 P41143 1/20 0.49
EPHA2 P29317 2/20 0.49
F2 P00734 1/20 0.48
NTSR2 O95665 1/20 0.47
NTSR1 P30989 1/20 0.47

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
SCHEMBL13697492 0.91 CALCRL (0.56) CMA1CALCRLSLC6A2OPRM1OPRD1
SCHEMBL14947061 0.87 CALCRL (0.47) CMA1CALCRLOPRM1OPRD1EPHA2
SCHEMBL31275697 0.84 SLC6A2 (0.59) CMA1CALCRLSLC6A2AGTR2AGTR1
SCHEMBL29701313 0.84 CALCRL (0.59) CMA1CALCRLSLC6A2OPRM1OPRD1
SCHEMBL30973949 0.84 OPRM1 (0.59) CMA1SLC6A2OPRM1OPRD1
SCHEMBL32677399 0.83 BACE1 (0.53) CMA1CALCRLAGTR2AGTR1F2
SCHEMBL29856163 0.82 SLC6A2 (0.58) CMA1CALCRLSLC6A2OPRM1OPRD1
SCHEMBL31266639 0.82 AGTR1 (0.53) CALCRLSLC6A2AGTR2AGTR1NTSR2
SCHEMBL30494482 0.81 F2 (0.57) CALCRLSLC6A2OPRM1OPRD1EPHA2
SCHEMBL31206300 0.81 EPHA2 (0.58) CMA1CALCRLSLC6A2APLNRAGTR2

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-9150899-B2 Identification of compounds modifying a cellular response 2CUREX (DK) 2015-10-06 US disclosed
US-20130123140-A1 IDENTIFICATION OF COMPOUNDS MODIFYING A CELLULAR RESPONSE 2CUREX (DK) 2013-05-16 US disclosed