SCHEMBL19445833

COc1cc(OC)c(C(=O)N[C@@H](CCCCN)C(=O)Nc2ccc(OC)c(C(=O)N[C@@H](CCCCN)C(N)=O)c2)cc1C(=O)NC(CCCCN)C(=O)Nc1ccc(OC)c(C(=O)N[C@@H](CCCCN)C(N)=O)c1

nearest known ligand 0.42

Predicted protein targets (top 12)

	gene	UniProt	supporting neighbours	confidence
▸	KLKB1	P03952	1/20	0.42

▸	TSHR	P16473	1/20	0.42

▸	MMP2	P08253	4/20	0.42

▸	HPGDS	O60760	1/20	0.41

▸	KCNB1	Q14721	3/20	0.40

▸	KMT2A	Q03164	2/20	0.39

▸	HDAC1	Q13547	1/20	0.39

▸	SUV39H2	Q9H5I1	1/20	0.39

▸	PDF	Q9HBH1	1/20	0.38

▸	ERAP2	Q6P179	3/20	0.38

▸	LNPEP	Q9UIQ6	1/20	0.38

▸	ERAP1	Q9NZ08	1/20	0.37

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
SCHEMBL12516946	1.00	KLKB1 (0.42)	KLKB1TSHRMMP2HPGDSKCNB1
SCHEMBL13977753	0.95	KLKB1 (0.40)	KLKB1TSHRMMP2HPGDSKCNB1
SCHEMBL19445834	0.93	MMP2 (0.39)	KLKB1TSHRMMP2HPGDSKCNB1
SCHEMBL12779221	0.92	ERAP2 (0.47)	KLKB1TSHRMMP2HPGDSSUV39H2
SCHEMBL19944963	0.91	HPGDS (0.48)	KLKB1TSHRMMP2HPGDSKCNB1
SCHEMBL10262875	0.88	ROCK2 (0.39)	KLKB1TSHRMMP2KCNB1KMT2A
SCHEMBL21371588	0.88	ROCK2 (0.39)	KLKB1TSHRMMP2KCNB1KMT2A
SCHEMBL19445498	0.88	ROCK2 (0.39)	KLKB1TSHRMMP2KCNB1KMT2A
SCHEMBL10262850	0.87	KLKB1 (0.42)	KLKB1TSHRMMP2KCNB1KMT2A
SCHEMBL12767238	0.87	ALDH1A1 (0.43)	KLKB1TSHRMMP2KCNB1KMT2A

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
EP-2709619-B1	COMPOUNDS FOR USE IN TREATMENT OF MUCOSITIS	CELLCEUTIX CORP (US)	2017-10-11	—	—	EP	disclosed