SCHEMBL6961902

SCHEMBL6961902

S=C(NCCc1ccccc1)Nc1ncccn1

nearest known ligand 0.73

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
RAB9A P51151 8/20 0.73
ALDH1A1 P00352 8/20 0.73
ALOX12 P18054 2/20 0.73
SMN1; SMN2 Q16637 7/20 0.66
MAPK1 P28482 4/20 0.66
KDM4E B2RXH2 3/20 0.66
NPC1 O15118 3/20 0.66
MAOA P21397 1/20 0.66
MAOB P27338 1/20 0.66
KMT2A Q03164 5/20 0.64
BCL6 P41182 1/20 0.61
LMNA P02545 5/20 0.59
MAPT P10636 4/20 0.59
MEN1 O00255 3/20 0.59
GAA P10253 2/20 0.59
TAAR1 Q96RJ0 2/20 0.58
PKM P14618 2/20 0.58
PTPN7 P35236 1/20 0.57
DUSP3 P51452 1/20 0.57
PTPN5 P54829 1/20 0.57

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
SCHEMBL6905303 0.85 ALDH1A1 (0.71) RAB9AALDH1A1ALOX12SMN1; SMN2MAPK1
SCHEMBL6952754 0.84 ALDH1A1 (1.00) RAB9AALDH1A1ALOX12SMN1; SMN2MAPK1
SCHEMBL29352156 0.84 ALDH1A1 (1.00) RAB9AALDH1A1ALOX12SMN1; SMN2MAPK1
SCHEMBL8891452 0.81 RAB9A (0.57) RAB9AALDH1A1ALOX12SMN1; SMN2MAPK1
SCHEMBL6524477 0.80 RAB9A (1.00) RAB9AALDH1A1ALOX12SMN1; SMN2MAPK1
SCHEMBL1520437 0.80 RAB9A (1.00) RAB9AALDH1A1SMN1; SMN2MAPK1NPC1
SCHEMBL12049597 0.79 RAB9A (0.69) RAB9AALDH1A1ALOX12SMN1; SMN2MAPK1
SCHEMBL6959672 0.79 RAB9A (0.79) RAB9AALDH1A1ALOX12SMN1; SMN2MAPK1
SCHEMBL1520344 0.78 SMN1; SMN2 (0.71) RAB9AALDH1A1ALOX12SMN1; SMN2MAPK1
SCHEMBL6960260 0.78 RAB9A (0.60) RAB9AALDH1A1ALOX12SMN1; SMN2MAPK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0540143-B1 Compounds and methods for inhibition of HIV and related viruses MEDIVIR AB (SE) 2003-02-05 EP disclosed
US-5714503-A Compounds and methods for inhibition of HIV and related viruses MEDIVIR AB (SE) 1998-02-03 US disclosed
EP-0540143-A2 Compounds and methods for inhibition of HIV and related viruses Medivir Aktiebolag (SE) 1993-05-05 EP disclosed
WO-1993003022-A1 COMPOUNDS AND METHODS FOR INHIBITION OF HIV AND RELATED VIRUSES MEDIVIR AB (SE) 1993-02-18 WO disclosed