SCHEMBL29814554

CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O

nearest known ligand 0.44

Predicted protein targets (top 11)

	gene	UniProt	supporting neighbours	confidence
▸	PTPN1	P18031	4/20	0.43

▸	F2	P00734	4/20	0.42

▸	NTSR1	P30989	1/20	0.42

▸	CALCR	P30988	3/20	0.40

▸	NMUR2	Q9GZQ4	1/20	0.40

▸	NMUR1	Q9HB89	1/20	0.40

▸	CXCR4	P61073	1/20	0.40

▸	MAPK8	P45983	1/20	0.40

▸	MAPK9	P45984	1/20	0.40

▸	MAPK10	P53779	1/20	0.40

▸	REN	P00797	1/20	0.40

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
SCHEMBL5367479	0.86	F2 (0.42)	F2NTSR1CALCRREN
SCHEMBL5367473	0.82	PTPN1 (0.41)	PTPN1F2NTSR1REN
SCHEMBL20888357	0.80	REN (0.40)	PTPN1NTSR1REN
SCHEMBL29814609	0.79	REN (0.41)	F2NTSR1CXCR4REN
SCHEMBL31321048	0.79	REN (0.45)	NTSR1REN
SCHEMBL11910884	0.78	NTSR1 (0.43)	F2NTSR1CALCRNMUR2NMUR1
SCHEMBL29814390	0.78	APLNR (0.46)	F2NTSR1CXCR4
SCHEMBL31558763	0.78	F2 (0.46)	F2NTSR1REN
SCHEMBL29814358	0.77	CALCR (0.41)	F2NTSR1CALCR
SCHEMBL5367237	0.77	CXCR4 (0.48)	CXCR4

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-109420179-B	Docetaxel targeted prodrug and anti-colon cancer medicinal application thereof	复旦大学	2022-08-26	—	—	CN	disclosed