SCHEMBL8486344

SCHEMBL8486344

O=[N+]([O-])c1ccc2c3c(nn2CCNCCO)-c2ncccc2Sc13

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TOP2A P11388 1/20 0.40
MAPT P10636 5/20 0.38
LMNA P02545 3/20 0.32
ALDH1A1 P00352 2/20 0.32
KDM4E B2RXH2 1/20 0.32
NPC1 O15118 1/20 0.32
BRD4 O60885 1/20 0.32
CTSB P07858 1/20 0.32
HSP90AA1 P07900 1/20 0.32
CHRM1 P11229 1/20 0.32
DRD2 P14416 1/20 0.32
ALOX12 P18054 1/20 0.32
ADRA2B P18089 1/20 0.32
ADRA2C P18825 1/20 0.32
CHRM3 P20309 1/20 0.32
HTR2C P28335 1/20 0.32
CTH P32929 1/20 0.32
PTGS2 P35354 1/20 0.32
HRH1 P35367 1/20 0.32
DRD3 P35462 1/20 0.32

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
SCHEMBL8486373 0.87 KMT2A (0.33) MAPTLMNAALDH1A1KDM4ENPC1
SCHEMBL10815656 0.87 TOP2A (0.47) TOP2AMAPTLMNAALDH1A1POLB
SCHEMBL8487270 0.84 TOP2A (0.41) TOP2A
SCHEMBL8487902 0.84 MAPT (0.35) MAPTLMNAALDH1A1KDM4ENPC1
SCHEMBL8483564 0.82 TOP2A (0.41) TOP2A
SCHEMBL8485627 0.82 TOP2A (0.41) TOP2AMAPTKDM4EHTTRAB9A
SCHEMBL8485482 0.82 NQO1 (0.41) TOP2AMAPTLMNAALDH1A1KDM4E
SCHEMBL8487670 0.80 TOP2A (0.41) TOP2AMAPTLMNAALDH1A1KDM4E
SCHEMBL8483473 0.79 TOP2A (0.42) TOP2A
SCHEMBL8485535 0.74 NQO1 (0.36) TOP2AMAPTLMNAALDH1A1KDM4E

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
US-5935969-A Pyrido-thiopyrandoinazoles with antitumor activity UNIVERSITY OF VERMONT (US) 1999-08-10 US disclosed