SCHEMBL10504871

SCHEMBL10504871

O=C(CSCCO[N+](=O)[O-])NCCNCC(O)COc1cccc2[nH]ccc12

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ADRB3 P13945 14/20 0.49
▸ ADRB1 P08588 7/20 0.49
▸ ADRB2 P07550 6/20 0.49
▸ HTR1A P08908 3/20 0.47
▸ CYP1A2 P05177 2/20 0.47
▸ CYP3A4 P08684 2/20 0.47
▸ LMNA P02545 2/20 0.47
▸ KDM4E B2RXH2 1/20 0.47
▸ USP2 O75604 1/20 0.47
▸ CYP2D6 P10635 1/20 0.47
▸ THRB P10828 1/20 0.47
▸ CYP2C9 P11712 1/20 0.47
▸ TSHR P16473 1/20 0.47
▸ TP53 P04637 1/20 0.47
▸ GLA P06280 1/20 0.47
▸ ALOX15 P16050 1/20 0.47
▸ NFKB1 P19838 1/20 0.47
▸ DRD4 P21917 1/20 0.47
▸ HTR1B P28222 1/20 0.47
▸ HTR2C P28335 1/20 0.47

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
SCHEMBL10507041 0.88 ADRB3 (0.38) ADRB3ADRB1ADRB2
SCHEMBL10503927 0.87 ADRB3 (0.51) ADRB3ADRB1ADRB2HTR1ACYP1A2
SCHEMBL10503690 0.87 ADRB3 (0.51) ADRB3ADRB1ADRB2HTR1ACYP1A2
SCHEMBL10503979 0.86 ADRB2 (0.52) ADRB3ADRB1ADRB2HTR1ACYP1A2
SCHEMBL10504441 0.84 ADRB2 (0.51) ADRB3ADRB1ADRB2HTR1ACYP1A2
SCHEMBL10647321 0.84 ADRB3 (0.53) ADRB3ADRB1ADRB2HTR1ACYP1A2
SCHEMBL10504655 0.83 ADRB1 (0.44) ADRB3ADRB1ADRB2CYP1A2KDM4E
SCHEMBL10505297 0.81 ADRB1 (0.59) ADRB3ADRB1ADRB2CYP1A2KDM4E
SCHEMBL10594592 0.81 ADRB3 (0.48) ADRB3ADRB1ADRB2HTR1ACYP1A2
SCHEMBL10504370 0.80 ADRB3 (0.51) ADRB3ADRB1ADRB2HTR1ACYP1A2

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-0200915-B1 AMINOPROPANOL DERIVATIVES, PROCESS FOR THEIR PREPARATION, THEIR USE AND MEDICINES CONTAINING THEM Roche Diagnostics GmbH (DE) 1989-09-27 — — EP disclosed
EP-0200915-A1 Aminopropanol derivatives, process for their preparation, their use and medicines containing them Roche Diagnostics GmbH (DE) 1986-11-12 — — EP disclosed
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