SCHEMBL21048966

CC(C)c1cccc(C(C)C)c1[N+]1=CN(c2ccccc2O)CC1.CC(C)c1cccc(C(C)C)c1[N+]1=CN(c2ccccc2O)CC1.CC(C)c1cccc(C(C)C)c1[N+]1=CN(c2ccccc2O)CC1.CC(C)c1cccc(C(C)C)c1[N+]1=CN(c2ccccc2O)CC1.CC(C)c1cccc(C(C)C)c1[N+]1=CN(c2ccccc2O)CC1.CC(C)c1cccc(C(C)C)c1[N+]1=CN(c2ccccc2O)CC1.CC(C)c1cccc(C(C)C)c1[N+]1=CN(c2ccccc2O)CC1.CC(C)c1cccc(C(C)C)c1[N+]1=CN(c2ccccc2O)CC1.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F

nearest known ligand 0.36

Predicted protein targets (top 20)

	gene	UniProt	supporting neighbours	confidence
▸	GABRA1	P14867	2/20	0.36

▸	GABRB2	P47870	2/20	0.36

▸	FAAH	O00519	2/20	0.31

▸	MGLL	Q99685	1/20	0.31

▸	CA1	P00915	1/20	0.30

▸	CA2	P00918	1/20	0.30

▸	LMNA	P02545	1/20	0.30

▸	CYP1A2	P05177	1/20	0.30

▸	CYP3A4	P08684	1/20	0.30

▸	HPGD	P15428	1/20	0.30

▸	TSHR	P16473	1/20	0.30

▸	GABRB1	P18505	1/20	0.30

▸	GABRG2	P18507	1/20	0.30

▸	PTGS1	P23219	1/20	0.30

▸	SLC6A2	P23975	1/20	0.30

▸	HTR2C	P28335	1/20	0.30

▸	GABRB3	P28472	1/20	0.30

▸	GABRA5	P31644	1/20	0.30

▸	GABRA3	P34903	1/20	0.30

▸	HTR2B	P41595	1/20	0.30

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
Hydrochloric Acid SCHEMBL3156602	0.92	GABRA1 (0.40)	GABRA1GABRB2FAAHMGLLCA1
SCHEMBL18527602	0.91	GABRA1 (0.37)	GABRA1GABRB2FAAHMGLLCA1
SCHEMBL3532890	0.84	ANPEP (0.33)	—
SCHEMBL17203573	0.81	MEN1 (0.31)	HPGDGAA
SCHEMBL819459	0.77	DPP4 (0.33)	GABRA1GABRB2FAAHMGLLCA1
Hydrochloric Acid SCHEMBL23326869	0.76	GABRA1 (0.36)	GABRA1GABRB2FAAHCA1CA2
Hydrochloric Acid SCHEMBL739370	0.76	DPP4 (0.33)	GABRA1GABRB2FAAHCA1CA2
SCHEMBL12503773	0.76	DPP4 (0.33)	GABRA1GABRB2FAAHCA1CA2
SCHEMBL2149891	0.76	DPP4 (0.33)	GABRA1GABRB2FAAHCA1CA2
SCHEMBL260939	0.75	ANPEP (0.33)	GABRA1GABRB2FAAHCA1CA2

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-3134422-B1	N-HETEROCYCLIC CARBENE COMPLEXES OF METAL IMIDO ALKYLIDENES AND METAL OXO ALKYLIDENES, AND THE USE OF SAME	UNIV STUTTGART (DE)	2019-06-12	—	—	EP	disclosed