SCHEMBL3519659

SCHEMBL3519659

COC(=O)c1cc[n+](CCCOc2c3occc3c(Br)c3ccc(=O)oc23)cc1

nearest known ligand 0.47

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
▸ KCNA2 P16389 1/20 0.47
▸ CYP1A1 P04798 3/20 0.45
▸ CYP1A2 P05177 2/20 0.45
▸ CYP1B1 Q16678 2/20 0.45
▸ ABCB1 P08183 1/20 0.45
▸ MAPT P10636 1/20 0.45
▸ KDM4E B2RXH2 3/20 0.44
▸ CYP3A4 P08684 2/20 0.44
▸ POLB P06746 1/20 0.44
▸ HPGD P15428 1/20 0.44
▸ BACE1 P56817 3/20 0.43
▸ ALDH1A1 P00352 2/20 0.42
▸ ALOX15 P16050 1/20 0.41
▸ KCNA3 P22001 9/20 0.38
▸ MAOA P21397 1/20 0.38
▸ KCNA5 P22460 2/20 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.

Compoundsimilaritytop predictedshared targets
Bromide SCHEMBL4319744 0.99 KCNA2 (0.46) KCNA2CYP1A1CYP1A2CYP1B1ABCB1
SCHEMBL20278630 0.78 KCNA2 (0.56) KCNA2CYP1A1CYP1A2CYP1B1ABCB1
SCHEMBL7893642 0.77 KCNA2 (0.58) KCNA2CYP1A1CYP1A2CYP1B1ABCB1
SCHEMBL31117604 0.73 KCNA2 (0.57) KCNA2CYP1A1CYP1A2CYP1B1ABCB1
SCHEMBL4188097 0.73 KCNA2 (0.57) KCNA2CYP1A1CYP1A2CYP1B1ABCB1
Hydrochloric Acid SCHEMBL9222829 0.73 KCNA2 (0.54) KCNA2CYP1A1CYP1A2CYP1B1ABCB1
SCHEMBL4187228 0.72 CYP3A4 (0.80) KCNA2CYP1A1CYP1A2CYP1B1ABCB1
SCHEMBL4268685 0.71 KCNA2 (0.60) KCNA2CYP1A1CYP1A2CYP1B1ABCB1
SCHEMBL4261444 0.69 KCNA2 (0.67) KCNA2CYP1A1CYP1A2CYP1B1ABCB1
SCHEMBL13109286 0.68 MAOA (0.58) KCNA2CYP1A1CYP1A2CYP1B1ABCB1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8709445-B2 Vaccination with killed but metabolically active (KBMA) protozoans with toll-like receptor agonists LOS ANGELES BIOMEDICAL RESEARCH INSTITUTE AT HARBOR-UCLA MEDICAL CENTER (US) 2014-04-29 — — US disclosed
US-20100310606-A1 VACCINATION WITH KILLED BUT METABOLICALLY ACTIVE (KBMA) PROTOZOANS WITH TOLL-LIKE RECEPTOR AGONISTS LOS ANGELES BIOMEDICAL RESEARCH INSTITUTE AT HARBOR-UCLA MEDICAL CENTER (US) 2010-12-09 — — US disclosed
WO-1998022468-A1 PSORALEN SENSITIZERS FOR VIRAL INACTIVATION OHIO STATE RESEARCH FOUNDATION (US) 1998-05-28 — — WO disclosed
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