SCHEMBL4042619

SCHEMBL4042619

O=C(NC1(C(=O)N2CCC3C2C(=O)CN3S(=O)(=O)c2cccnc2)CCCCC1)Oc1cc2sccc2s1

nearest known ligand 0.35

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
HPGD P15428 1/20 0.33
KCNQ1 P51787 1/20 0.33
HCRTR2 O43614 1/20 0.33
SMYD3 Q9H7B4 1/20 0.33
LMNA P02545 5/20 0.32
CLK1 P49759 2/20 0.32
HTT P42858 2/20 0.32
MAPK1 P28482 1/20 0.32
SMN1; SMN2 Q16637 4/20 0.32
MEN1 O00255 1/20 0.32
POLB P06746 1/20 0.32
KMT2A Q03164 1/20 0.32
CHRM5 P08912 1/20 0.32
KDM4E B2RXH2 1/20 0.31
TSHR P16473 1/20 0.31
ATM Q13315 1/20 0.30
HDAC1 Q13547 1/20 0.30
HSD11B1 P28845 1/20 0.30

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
SCHEMBL4048571 0.90 MEN1 (0.32) MEN1KMT2A
SCHEMBL4048915 0.89 SMYD3 (0.34) SMYD3
SCHEMBL4042347 0.88
SCHEMBL4051297 0.87 CTSK (0.37) SMYD3SMN1; SMN2
SCHEMBL4050906 0.84 PAX8 (0.32) SMN1; SMN2
SCHEMBL4045319 0.84 KDM4E (0.30) LMNAHTTMEN1KMT2AKDM4E
SCHEMBL4051828 0.83 TSHR (0.30) TSHR
SCHEMBL4047840 0.83 CTSK (0.31)
SCHEMBL4041872 0.80 CTSK (0.38) KCNQ1HCRTR2SMYD3LMNACLK1
SCHEMBL4051011 0.80 HCRTR2 (0.34) KCNQ1HCRTR2SMYD3LMNACLK1

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
EP-1546150-B1 PYRROLE DERIVATIVES AS INHIBITORS OF CYTEINE PROTEASES AMURA THERAPEUTICS LTD (GB) 2009-03-04 EP claimed