SCHEMBL12820099

SCHEMBL12820099

O=C(O[C@H]1CC[C@H](NI)CC1)N1CCC(N2CCCC2)CC1

nearest known ligand 0.44

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
L3MBTL3 Q96JM7 6/20 0.41
L3MBTL1 Q9Y468 6/20 0.41
MBTD1 Q05BQ5 4/20 0.41
TP53BP1 Q12888 2/20 0.41
L3MBTL4 Q8NA19 1/20 0.41
HRH3 Q9Y5N1 6/20 0.41
MAPK1 P28482 1/20 0.40
CYP1A2 P05177 1/20 0.39
CYP2D6 P10635 1/20 0.39
CHRM1 P11229 1/20 0.39
KDM4E B2RXH2 1/20 0.39
MEN1 O00255 1/20 0.39
ALDH1A1 P00352 1/20 0.39
KMT2A Q03164 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
SCHEMBL12820500 0.99 L3MBTL3 (0.42) L3MBTL3L3MBTL1MBTD1TP53BP1L3MBTL4
SCHEMBL8267546 0.86 L3MBTL3 (0.51) L3MBTL3L3MBTL1MBTD1TP53BP1L3MBTL4
SCHEMBL12820098 0.78 TP53 (0.41) L3MBTL1HRH3CYP1A2KDM4EALDH1A1
SCHEMBL12849683 0.78 TSHR (0.44) L3MBTL1HRH3CHRM1ALDH1A1KMT2A
SCHEMBL12820498 0.78 TPSAB1 (0.44)
SCHEMBL25894058 0.74 L3MBTL3 (0.49) L3MBTL3L3MBTL1MBTD1TP53BP1L3MBTL4
SCHEMBL25889068 0.74 HSD11B1 (0.50) HRH3ALDH1A1
SCHEMBL20762032 0.73 L3MBTL3 (0.51) L3MBTL3L3MBTL1MBTD1TP53BP1L3MBTL4
SCHEMBL28212050 0.72 HSD11B1 (0.53) ALDH1A1
SCHEMBL24848610 0.72 L3MBTL3 (0.53) L3MBTL3L3MBTL1MBTD1TP53BP1L3MBTL4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2012126084-A1 HSP-90 BINDING COMPOUNDS, COMPOSITIONS THEREOF, AND THEIR USE IΝ THE TREATMENT AND PREVENTION OF FUNGAL INFECTIONS PHARMASCIENCE INC. (CA) 2012-09-27 WO disclosed
WO-2011035416-A1 HSP90 MODULATING COMPOUNDS, COMPOSITIONS, METHODS AND USES AEGERA THERAPEUTICS INC. (CA) 2011-03-31 WO disclosed
WO-2011035417-A1 HSP-90 BINDING COMPOUNDS, COMPOSITIONS THEREOF, AND THEIR USE FN THE TREATMENT OF AUTOIMMUNE AND INFLAMMATORY DISEASES AEGERA THERAPEUTICS INC. (CA) 2011-03-31 WO disclosed