SCHEMBL8110554

CN(C(=O)Cc1ccc([N+](=O)[O-])cc1)[C@H]1CCN(C(=O)CC(O)[C@@H]2C[C@H](S)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1

nearest known ligand 0.46

Predicted protein targets (top 8)

	gene	UniProt	supporting neighbours	confidence
▸	CCR5	P51681	11/20	0.46

▸	SIGMAR1	Q99720	2/20	0.41

▸	ALDH1A1	P00352	2/20	0.36

▸	LMNA	P02545	2/20	0.36

▸	KMT2A	Q03164	1/20	0.35

▸	OPRK1	P41145	1/20	0.34

▸	MAPT	P10636	1/20	0.34

▸	SMN1; SMN2	Q16637	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
SCHEMBL8110594	0.92	CCR5 (0.38)	CCR5
SCHEMBL8108693	0.92	CCR5 (0.38)	CCR5
SCHEMBL8542201	0.92	CCR5 (0.38)	CCR5
SCHEMBL8095156	0.92	CCR5 (0.38)	CCR5
SCHEMBL8104543	0.91	CCR5 (0.41)	CCR5SIGMAR1ALDH1A1LMNAKMT2A
SCHEMBL8102657	0.84	CCR5 (0.36)	CCR5ALDH1A1LMNA
SCHEMBL8104679	0.84	CCR5 (0.35)	CCR5ALDH1A1LMNAKMT2A
SCHEMBL8535077	0.84	CCR5 (0.35)	CCR5ALDH1A1LMNAKMT2A
SCHEMBL8104734	0.84	CCR5 (0.35)	CCR5ALDH1A1LMNAKMT2A
SCHEMBL8095104	0.84	CCR5 (0.35)	CCR5ALDH1A1LMNAKMT2A

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
US-6090802-A	BACTERICIDE	SANKYO COMPANY, LIMITED (JP)	2000-07-18	—	—	US	disclosed