SCHEMBL16609244

SCHEMBL16609244

O=[N+]([O-])c1ccc(CCN(CCCCO)C[C@H](O)c2ccccc2)cc1

nearest known ligand 0.47

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.47
KCNH2 Q12809 5/20 0.44
MEN1 O00255 2/20 0.43
KMT2A Q03164 2/20 0.43
GAA P10253 1/20 0.43
HTR2A P28223 1/20 0.41
ALDH1A1 P00352 3/20 0.41
HTR1A P08908 1/20 0.40
CA12 O43570 1/20 0.39
CA1 P00915 1/20 0.39
CA2 P00918 1/20 0.39
CA4 P22748 1/20 0.39
OPRM1 P35372 1/20 0.39
OPRD1 P41143 1/20 0.39
LMNA P02545 1/20 0.39

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
SCHEMBL19245780 0.91 CA12 (0.47) TSHRKCNH2MEN1KMT2AHTR2A
SCHEMBL17177095 0.90 KCNH2 (0.49) TSHRKCNH2MEN1KMT2AHTR2A
SCHEMBL17164147 0.90 KCNH2 (0.49) TSHRKCNH2MEN1KMT2AHTR2A
SCHEMBL19212464 0.86 CA12 (0.47) TSHRKCNH2MEN1KMT2AHTR2A
SCHEMBL6621881 0.86 CA12 (0.47) TSHRKCNH2MEN1KMT2AHTR2A
SCHEMBL19245593 0.86 CA12 (0.47) TSHRKCNH2MEN1KMT2AHTR2A
SCHEMBL17164079 0.84 CDC25C (0.43) TSHRKCNH2MEN1KMT2AHTR2A
SCHEMBL16609243 0.82 CYP51A1 (0.42) MEN1KMT2AALDH1A1
SCHEMBL6618592 0.80 MEN1 (0.48) TSHRKCNH2MEN1KMT2AHTR2A
SCHEMBL6618598 0.80 MEN1 (0.48) TSHRKCNH2MEN1KMT2AHTR2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2015044965-A1 A PROCESS FOR PREPARATION OF MIRABEGRON AND ALPHA CRYSTALLINE FORM THEREOF MEGAFINE PHARMA (P) LTD. (IN) 2015-04-02 WO disclosed