SCHEMBL3984840

SCHEMBL3984840

O=[N+]([O-])c1c[c]ccc1NCCSc1ccccc1

nearest known ligand 0.49

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 2/20 0.49
KMT2A Q03164 2/20 0.49
BCL2L1 Q07817 15/20 0.48
BCL2 P10415 11/20 0.48
MCL1 Q07820 10/20 0.48
MAPT P10636 2/20 0.45
ALDH1A1 P00352 1/20 0.45
NPC1 O15118 1/20 0.44
RAB9A P51151 1/20 0.44
SMN1; SMN2 Q16637 1/20 0.44
IDO1 P14902 1/20 0.42
BAK1 Q16611 1/20 0.41

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
SCHEMBL6971345 0.80 KMT2A (0.55) MEN1KMT2AMAPTALDH1A1NPC1
SCHEMBL8640471 0.76 ALDH1A1 (0.51) MEN1KMT2AMAPTALDH1A1RAB9A
SCHEMBL4263829 0.75 BCL2L1 (0.57) BCL2L1BCL2MCL1BAK1
SCHEMBL1113832 0.74 BCL2L1 (0.64) BCL2L1BCL2MCL1MAPTALDH1A1
SCHEMBL20429302 0.73 BCL2L1 (0.50) MEN1KMT2ABCL2L1BCL2MCL1
SCHEMBL4273569 0.70 BCL2L1 (0.54) MEN1KMT2ABCL2L1BCL2MCL1
SCHEMBL13754458 0.70 BCL2L1 (0.49) MEN1KMT2ABCL2L1BCL2MCL1
SCHEMBL27604839 0.69 KMT2A (0.52) MEN1KMT2AMAPTNPC1RAB9A
SCHEMBL13754543 0.69 BCL2L1 (0.53) BCL2L1BCL2MCL1BAK1
SCHEMBL10222787 0.69 BCL2L1 (0.58) BCL2L1BCL2MCL1MAPTALDH1A1

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
WO-2009067697-A1 THERAPEUTIC COMPOUNDS REGENTS OF THE UNIVERSITY OF MINNESOTA (US) 2009-05-28 WO claimed
WO-2009067697-A1 THERAPEUTIC COMPOUNDS REGENTS OF THE UNIVERSITY OF MINNESOTA (US) 2009-05-28 WO disclosed