SCHEMBL9536731

SCHEMBL9536731

CN1CC[C@@]2(C)c3cc(OC(=O)/C=C/C(=O)O)ccc3N(C)C12

nearest known ligand 0.72

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 6/20 0.72
ALDH1A1 P00352 4/20 0.72
SMN1; SMN2 Q16637 3/20 0.72
LMNA P02545 2/20 0.72
BLM P54132 2/20 0.72
MAPT P10636 2/20 0.72
G6PD P11413 1/20 0.72
GMNN O75496 1/20 0.72
THRB P10828 1/20 0.72
PMP22 Q01453 1/20 0.72
NPSR1 Q6W5P4 1/20 0.72
ACHE P22303 15/20 0.70
BCHE P06276 10/20 0.70
CYP2D6 P10635 2/20 0.70
MEN1 O00255 1/20 0.70
CYP1A2 P05177 1/20 0.70
KMT2A Q03164 1/20 0.70
HIF1A Q16665 1/20 0.70
PTGS1 P23219 1/20 0.70
OPRM1 P35372 1/20 0.70

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
Fumaric Acid SCHEMBL9208733 0.94 KDM4E (0.72) KDM4EALDH1A1SMN1; SMN2LMNABLM
Fumaric Acid SCHEMBL9208758 0.94 KDM4E (0.72) KDM4EALDH1A1SMN1; SMN2LMNABLM
Physostigmine SCHEMBL11326339 0.90 ACHE (0.88) KDM4EALDH1A1SMN1; SMN2LMNABLM
Physostigmine SCHEMBL11326354 0.90 ACHE (0.88) KDM4EALDH1A1SMN1; SMN2LMNABLM
Fumaric Acid SCHEMBL9213570 0.88 ACHE (0.69) KDM4EALDH1A1SMN1; SMN2LMNABLM
Fumaric Acid SCHEMBL9213575 0.88 ACHE (0.69) KDM4EALDH1A1SMN1; SMN2LMNABLM
SCHEMBL9204862 0.88 ACHE (0.77) KDM4EALDH1A1SMN1; SMN2LMNABLM
SCHEMBL8199132 0.88 ACHE (0.77) KDM4EALDH1A1SMN1; SMN2LMNABLM
SCHEMBL9204867 0.88 ACHE (0.77) KDM4EALDH1A1SMN1; SMN2LMNABLM
SCHEMBL9204860 0.86 ACHE (0.79) KDM4EALDH1A1SMN1; SMN2LMNABLM

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-5187165-A Eseroline derivatives; cholinergic agents; antidepressants HOECHST-ROUSSEL PHARMACEUTICALS INC. (US) 1993-02-16 US disclosed