SCHEMBL9254885

SCHEMBL9254885

O=c1[nH]c2c(O)ccc(CCNCCCS(=O)(=O)CCOc3cccc([N+](=O)[O-])c3)c2s1

nearest known ligand 0.60

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
ABCB11 O95342 2/20 0.60
ADRB2 P07550 18/20 0.56
ADRB1 P08588 4/20 0.56
DRD2 P14416 3/20 0.56
PDE4A P27815 1/20 0.56
DRD3 P35462 1/20 0.45
ADRA1D P25100 1/20 0.42

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
SCHEMBL8528251 0.83 ABCB11 (0.73) ABCB11ADRB2ADRB1DRD2PDE4A
SCHEMBL8528403 0.77 ABCB11 (0.93) ABCB11ADRB2ADRB1DRD2PDE4A
Hydrochloric Acid SCHEMBL8527365 0.76 ABCB11 (0.92) ABCB11ADRB2ADRB1DRD2PDE4A
SCHEMBL7836713 0.76 ABCB11 (0.62) ABCB11ADRB2ADRB1DRD2PDE4A
SCHEMBL5397349 0.75 ABCB11 (0.72) ABCB11ADRB2ADRB1DRD2PDE4A
Hydrochloric Acid SCHEMBL7829287 0.75 ABCB11 (0.61) ABCB11ADRB2ADRB1DRD2PDE4A
SCHEMBL8528222 0.75 ABCB11 (0.74) ABCB11ADRB2ADRB1DRD2PDE4A
Hydrochloric Acid SCHEMBL7791110 0.75 ABCB11 (0.71) ABCB11ADRB2ADRB1DRD2PDE4A
Hydrochloric Acid SCHEMBL7842790 0.74 ADRB2 (0.80) ABCB11ADRB2ADRB1DRD2PDE4A
Hydrochloric Acid SCHEMBL8532220 0.74 ABCB11 (0.73) ABCB11ADRB2ADRB1DRD2PDE4A

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
EP-0649418-A1 7-(2-AMINOETHYL)-BENZOTHIAZOLONES Astra Pharmaceuticals Limited (GB) 1995-04-26 EP claimed
WO-1993024473-A1 7-(2-AMINOETHYL)-BENZOTHIAZOLONES FISONS PLC (GB) 1993-12-09 WO claimed