SCHEMBL28858883

CC(C)CN(CC(=O)NCC(CNC(=O)CN(CC(C)C)C(=O)CN1CCN(C(C(=O)O)c2ccccc2)CCN(C(C(=O)O)c2ccccc2)CCN(C(C(=O)O)c2ccccc2)CC1)(CNC(=O)CN(CC(C)C)C(=O)CN1CCN(C(C(=O)O)c2ccccc2)CCN(C(C(=O)O)c2ccccc2)CCN(C(C(=O)O)c2ccccc2)CC1)CNC(=O)CN(CC(C)C)C(=O)CN1CCN(C(C(=O)O)c2ccccc2)CCN(C(C(=O)O)c2ccccc2)CCN(C(C(=O)O)c2ccccc2)CC1)C(=O)CN1CCN(C(C(=O)O)c2ccccc2)CCN(CC(=O)O)CCN(C(C(=O)O)c2ccccc2)CC1.[Gd].[Gd].[Gd].[Gd]

nearest known ligand 0.42

Predicted protein targets (top 19)

	gene	UniProt	supporting neighbours	confidence
▸	CACNA2D1	P54289	2/20	0.38

▸	CACNA1B	Q00975	2/20	0.38

▸	CACNB1	Q02641	2/20	0.38

▸	CACNA1C	Q13936	2/20	0.38

▸	MEN1	O00255	3/20	0.38

▸	KMT2A	Q03164	3/20	0.38

▸	ALDH1A1	P00352	2/20	0.38

▸	POLB	P06746	1/20	0.38

▸	NPC1	O15118	1/20	0.37

▸	NPSR1	Q6W5P4	1/20	0.37

▸	LMNA	P02545	3/20	0.37

▸	GAA	P10253	2/20	0.37

▸	SMN1; SMN2	Q16637	2/20	0.37

▸	HTT	P42858	1/20	0.37

▸	TACR1	P25103	2/20	0.36

▸	SCN5A	Q14524	1/20	0.36

▸	SCN9A	Q15858	1/20	0.36

▸	KDM4E	B2RXH2	1/20	0.36

▸	TDP1	Q9NUW8	1/20	0.34

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
SCHEMBL28858875	0.98	CACNA2D1 (0.38)	CACNA2D1CACNA1BCACNB1CACNA1CMEN1
SCHEMBL20188963	0.84	NPSR1 (0.32)	MEN1KMT2AALDH1A1NPSR1SMN1; SMN2
SCHEMBL28858869	0.83	NPSR1 (0.32)	MEN1KMT2AALDH1A1NPSR1SMN1; SMN2
SCHEMBL24186391	0.80	NPSR1 (0.32)	NPSR1
SCHEMBL22112591	0.79	—	—
SCHEMBL24186561	0.79	—	—
SCHEMBL22069305	0.75	HDAC1 (0.42)	MEN1KMT2AALDH1A1POLBNPSR1
SCHEMBL22069453	0.74	NPSR1 (0.31)	MEN1KMT2ANPSR1
SCHEMBL24186640	0.73	—	—
SCHEMBL24186390	0.73	NPSR1 (0.30)	NPSR1

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-110035996-B	Novel highly relaxant gadolinium chelates for magnetic resonance imaging	拜耳医药股份公司	2022-08-09	—	—	CN	disclosed