SCHEMBL29273741

CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)CN)C(=O)NCC(N)=O

nearest known ligand 0.66

Predicted protein targets (top 14)

	gene	UniProt	supporting neighbours	confidence
▸	CXCR4	P61073	10/20	0.66

▸	CTSL	P07711	3/20	0.62

▸	CTSS	P25774	3/20	0.62

▸	CTSK	P43235	3/20	0.62

▸	CTSH	P09668	1/20	0.62

▸	C5AR1	P21730	1/20	0.62

▸	NPY1R	P25929	1/20	0.59

▸	NPY2R	P49146	1/20	0.59

▸	NPY4R	P50391	1/20	0.59

▸	NPY5R	Q15761	1/20	0.59

▸	NMBR	P28336	1/20	0.57

▸	GRPR	P30550	1/20	0.57

▸	GLP1R	P43220	3/20	0.57

▸	GCGR	P47871	3/20	0.57

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
SCHEMBL31475687	0.90	CTSL (0.66)	CXCR4CTSLCTSSCTSKCTSH
SCHEMBL29273735	0.90	CXCR4 (0.75)	CXCR4NPY1RNPY2RNPY4RNPY5R
SCHEMBL31475697	0.89	NMBR (0.60)	CXCR4CTSLCTSSCTSKCTSH
SCHEMBL29945131	0.88	NMBR (0.62)	CXCR4CTSLCTSSCTSKCTSH
SCHEMBL31725226	0.88	NMBR (0.60)	CXCR4CTSLCTSSCTSKCTSH
SCHEMBL31000945	0.88	C5AR1 (0.73)	CXCR4C5AR1NPY1RNPY2RNPY4R
SCHEMBL30607317	0.88	KEAP1 (0.67)	CXCR4C5AR1NPY1RNPY2RNPY4R
SCHEMBL29697161	0.87	CXCR4 (0.68)	CXCR4CTSLCTSSCTSKCTSH
SCHEMBL29588042	0.86	CALCR (0.65)	CXCR4NPY1RNPY2RNPY4RNPY5R
SCHEMBL29588160	0.86	CALCR (0.66)	CXCR4NPY1RNPY2RNPY4RNPY5R

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-118215469-A	Novel lipopeptide formulations	ADVAPHARM股份有限公司	2024-06-18	—	—	CN	disclosed