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Bromide

Bromide

SCHEMBL8890170

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

nearest known ligand 0.37

Full drug profile on Sugi Atlas →

Known targets — ChEMBL curated mechanism

ACHECHKACHRM1CHRM2CHRM3CHRM4CHRM5CHRNA1CHRNB1CHRNDCHRNECHRNGHRH2OPRM1

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 16)

geneUniProtsupporting neighboursconfidence
▸ ACHE known ✓ P22303 5/20 0.33
▸ ALDH1A1 P00352 2/20 0.37
▸ KDM4E B2RXH2 1/20 0.37
▸ GAA P10253 1/20 0.37
▸ TDP1 Q9NUW8 1/20 0.37
▸ TACR1 P25103 1/20 0.36
▸ FNTA P49354 1/20 0.36
▸ FNTB P49356 1/20 0.36
▸ POLB P06746 1/20 0.34
▸ BCHE P06276 2/20 0.33
▸ MEN1 O00255 2/20 0.33
▸ KMT2A Q03164 2/20 0.33
▸ GRIN2B Q13224 1/20 0.33
▸ SIGMAR1 Q99720 1/20 0.33
▸ MAPT P10636 1/20 0.33
▸ EDNRA P25101 1/20 0.33

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.

Compoundsimilaritytop predictedshared targets
Bromide SCHEMBL8890819 0.92 TACR1 (0.39) TACR1FNTAFNTBACHEBCHE
SCHEMBL8891554 0.91 TACR1 (0.39) TACR1FNTAFNTBACHEBCHE
Bromide SCHEMBL8891355 0.89 ALDH1A1 (0.38) ALDH1A1KDM4EGAATDP1TACR1
SCHEMBL8890176 0.86 KDM4E (0.34) ALDH1A1KDM4EGAATDP1TACR1
SCHEMBL8891902 0.85 SIGMAR1 (0.39) ALDH1A1KDM4EGAATACR1KMT2A
SCHEMBL8892577 0.84 TACR1 (0.39) GAATACR1FNTAFNTBACHE
Bromide SCHEMBL8891469 0.83 TACR1 (0.35) ALDH1A1KDM4EGAATDP1TACR1
SCHEMBL8892349 0.81 LMNA (0.38) ALDH1A1MEN1KMT2AMAPT
SCHEMBL8891331 0.81 TACR1 (0.39) TACR1FNTAFNTBACHEBCHE
Iodide SCHEMBL8891218 0.81 TACR1 (0.36) GAATACR1FNTAFNTBMEN1

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.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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