SCHEMBL29680220

CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)O

nearest known ligand 0.51

Predicted protein targets (top 12)

	gene	UniProt	supporting neighbours	confidence
▸	CAPN1	P07384	6/20	0.51

▸	CALCRL	Q16602	5/20	0.51

▸	CTSB	P07858	1/20	0.48

▸	KEAP1	Q14145	1/20	0.46

▸	SLC6A2	P23975	1/20	0.45

▸	NTSR1	P30989	2/20	0.44

▸	CTSD	P07339	1/20	0.44

▸	BACE1	P56817	1/20	0.44

▸	NTSR2	O95665	1/20	0.44

▸	RAMP3	O60896	3/20	0.44

▸	CALCR	P30988	3/20	0.44

▸	RAMP1	O60894	1/20	0.44

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
SCHEMBL31410876	0.91	CALCRL (0.49)	CAPN1CALCRLCTSBKEAP1SLC6A2
SCHEMBL31347657	0.88	CALCRL (0.54)	CAPN1CALCRLCTSBSLC6A2NTSR1
SCHEMBL30525445	0.87	CAPN1 (0.53)	CAPN1CALCRLCTSBSLC6A2RAMP1
SCHEMBL30434738	0.87	NTSR2 (0.46)	CAPN1NTSR1NTSR2
SCHEMBL30401176	0.86	SLC6A2 (0.49)	CAPN1CALCRLSLC6A2NTSR1NTSR2
SCHEMBL30767698	0.86	CALCRL (0.51)	CALCRLSLC6A2NTSR1NTSR2RAMP1
SCHEMBL8625474	0.86	CAPN1 (0.53)	CAPN1CALCRLCTSBSLC6A2NTSR1
SCHEMBL29968168	0.85	CALCRL (0.54)	CAPN1CALCRLKEAP1SLC6A2CTSD
SCHEMBL30525434	0.85	CALCRL (0.50)	CAPN1CALCRLCTSBSLC6A2RAMP1
SCHEMBL8937022	0.85	CAPN1 (0.49)	CAPN1CALCRLNTSR1NTSR2

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
WO-2022069704-A2	IMMUNODIAGNOSTIC AGENTS AND METHODS FOR THE DETECTION AND DIFFERENTIATION OF CORONAVIRUS INFECTIONS	INSTITUT FÜR MOLEKULARE DIAGNOSTIK UND BIOANALYTIK (IMDB) GGMBH (DE)	2022-04-07	—	—	WO	disclosed