Bromide

SCHEMBL8890180

Br.COc1ccc(OC)c([C@@]2(O)[C@H](O)CC(c3ccccc3)(c3ccccc3)[C@@H]3CN(C(=O)CCC(Cc4ccccc4)N(C)C)C[C@@H]32)c1

nearest known ligand 0.38

Known targets — ChEMBL curated mechanism

ACHE ADRA1A ADRA1B ADRA1D ADRA2A ADRA2B ADRA2C ADRB1 ADRB2 ADRB3 APH1A APH1B CHRM2 CHRM3 EZH2 GRIN2A HTR1A HTR1B HTR1D HTR1F HTR3A NCSTN P2RY12 PSEN1 PSEN2 PSENEN SIGMAR1 SLC6A2 SLC6A3 SLC6A4

The experimentally established mechanism targets of Bromide. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.

Predicted protein targets (top 18)

	gene	UniProt	supporting neighbours	confidence
▸	TACR1	P25103	2/20	0.38

▸	FNTA	P49354	1/20	0.34

▸	FNTB	P49356	1/20	0.34

▸	TDP1	Q9NUW8	2/20	0.34

▸	GAA	P10253	2/20	0.34

▸	ALDH1A1	P00352	2/20	0.34

▸	KDM4E	B2RXH2	1/20	0.34

▸	MAPT	P10636	2/20	0.33

▸	HCRTR1	O43613	1/20	0.33

▸	HCRTR2	O43614	1/20	0.33

▸	ADORA2A	P29274	1/20	0.33

▸	ALOX15	P16050	1/20	0.33

▸	YAP1	P46937	1/20	0.32

▸	OPRD1	P41143	3/20	0.32

▸	LMNA	P02545	1/20	0.32

▸	GRIN2B	Q13224	1/20	0.32

▸	CAPN1	P07384	1/20	0.32

▸	OPRK1	P41145	2/20	0.32

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
Bromide SCHEMBL8890843	0.92	TACR1 (0.41)	TACR1FNTAFNTBOPRD1GRIN2B
SCHEMBL8891566	0.91	TACR1 (0.41)	TACR1FNTAFNTBOPRD1GRIN2B
Bromide SCHEMBL8891366	0.87	TACR1 (0.37)	TACR1FNTAFNTBTDP1GAA
SCHEMBL8892577	0.84	TACR1 (0.39)	TACR1FNTAFNTBGAAHCRTR1
SCHEMBL8891331	0.83	TACR1 (0.39)	TACR1FNTAFNTBHCRTR1HCRTR2
Bromide SCHEMBL8890169	0.82	TACR1 (0.41)	TACR1ALDH1A1GRIN2B
Bromide SCHEMBL8891355	0.81	ALDH1A1 (0.38)	TACR1FNTAFNTBTDP1GAA
Bromide SCHEMBL8890170	0.81	ALDH1A1 (0.37)	TACR1FNTAFNTBTDP1GAA
SCHEMBL8891902	0.80	SIGMAR1 (0.39)	TACR1GAAALDH1A1KDM4ELMNA
Bromide SCHEMBL8891352	0.79	TACR1 (0.41)	TACR1FNTAFNTBTDP1GAA

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 2 patents. claimed = in the patent's claims; disclosed = body only.

Patent	Title	Assignee	Published	Priority	Filing	Country	Status
WO-1997005110-A1	PERHYDROISOINDOLE DERIVATIVES AS SUBSTANCE P AND NEUROKININE A ANTAGONISTS	RHONE-POULENC RORER S.A. (FR)	1997-02-13	—	—	WO	claimed
WO-1997005110-A1	PERHYDROISOINDOLE DERIVATIVES AS SUBSTANCE P AND NEUROKININE A ANTAGONISTS	RHONE-POULENC RORER S.A. (FR)	1997-02-13	—	—	WO	disclosed