SCHEMBL29020816

SCHEMBL29020816

CCCCCCCCCCCCCC(=O)NCC(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(C)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC(N)=O)C(=O)NC(CCCCN)C(=O)NC(C(=O)NCC(N)=O)C(C)C)C(C)C)C(C)O

nearest known ligand 0.69

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
▸ CXCR4 P61073 4/20 0.69
▸ CALCA P06881 2/20 0.69
▸ NPY1R P25929 1/20 0.69
▸ NPY2R P49146 1/20 0.69
▸ NPY4R P50391 1/20 0.69
▸ NPY5R Q15761 1/20 0.69
▸ GLP1R P43220 11/20 0.65
▸ GCGR P47871 1/20 0.64
▸ GIPR P48546 1/20 0.64
▸ TFPI P10646 1/20 0.63

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
SCHEMBL20534064 1.00 CXCR4 (0.69) CXCR4CALCANPY1RNPY2RNPY4R
SCHEMBL20534072 0.94 NMBR (0.67) CXCR4CALCANPY1RNPY2RNPY4R
SCHEMBL29020839 0.94 NMBR (0.67) CXCR4CALCANPY1RNPY2RNPY4R
Acetic Acid SCHEMBL29378226 0.93 NMBR (0.66) CALCAGLP1RGCGRGIPR
SCHEMBL25311922 0.93 NMBR (0.65) CXCR4CALCAGLP1RGCGRGIPR
SCHEMBL31359434 0.89 CALCR (0.71) GLP1RGCGRTFPI
SCHEMBL29273722 0.89 TFPI (0.63) CXCR4NPY1RNPY2RNPY4RNPY5R
SCHEMBL29588042 0.88 CALCR (0.65) CXCR4CALCANPY1RNPY2RNPY4R
SCHEMBL29588160 0.88 CALCR (0.66) CXCR4CALCANPY1RNPY2RNPY4R
SCHEMBL29587876 0.88 CALCR (0.65) CXCR4CALCANPY1RNPY2RNPY4R

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
CN-115920061-A Combination therapy for HBV and HDV infection MYR有限公司 2023-04-07 — — CN claimed
CN-115920061-A Combination therapy for HBV and HDV infection MYR有限公司 2023-04-07 — — CN disclosed
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