SCHEMBL29843716

CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)CCSC)C(C)C)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O

nearest known ligand 0.79

Predicted protein targets (top 10)

	gene	UniProt	supporting neighbours	confidence
▸	CALCR	P30988	4/20	0.76

▸	GLP1R	P43220	11/20	0.72

▸	NPY1R	P25929	1/20	0.71

▸	NPY2R	P49146	1/20	0.71

▸	NPY4R	P50391	1/20	0.71

▸	NPY5R	Q15761	1/20	0.71

▸	GCGR	P47871	3/20	0.69

▸	CCKBR	P32239	4/20	0.69

▸	KEAP1	Q14145	1/20	0.68

▸	CXCR4	P61073	1/20	0.65

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.

Compound	similarity	top predicted	shared targets
SCHEMBL30771981	0.96	CALCR (0.77)	CALCRGLP1RNPY1RNPY2RNPY4R
SCHEMBL31027131	0.96	CALCR (0.76)	CALCRGLP1RNPY1RNPY2RNPY4R
SCHEMBL30658237	0.96	CALCR (0.76)	CALCRGLP1RNPY1RNPY2RNPY4R
SCHEMBL31217658	0.95	CALCR (0.75)	CALCRGLP1RNPY1RNPY2RNPY4R
SCHEMBL29595302	0.95	CALCR (0.74)	CALCRGLP1RNPY1RNPY2RNPY4R
SCHEMBL31146727	0.95	CALCR (0.74)	CALCRGLP1RNPY1RNPY2RNPY4R
SCHEMBL30932077	0.95	CALCR (0.76)	CALCRGLP1RNPY1RNPY2RNPY4R
SCHEMBL31202689	0.95	CALCR (0.73)	CALCRGLP1RNPY1RNPY2RNPY4R
SCHEMBL30721653	0.94	CALCR (0.75)	CALCRGLP1RNPY1RNPY2RNPY4R
SCHEMBL30721580	0.94	CALCR (0.75)	CALCRGLP1RNPY1RNPY2RNPY4R

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.

Patent	Title	Assignee	Published	Priority	Filing	Country	Status
CN-114859057-A	Predictive biomarkers for human colorectal cancer or human colorectal cancer metastasis and uses thereof	江苏省中医院	2022-08-05	—	—	CN	disclosed