SCHEMBL13628918

SCHEMBL13628918

C[n+]1cccc(C#Cc2ccc(C(C)(C)N)cc2)c1

nearest known ligand 0.47

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
HDAC8 Q9BY41 6/20 0.47
NNMT P40261 1/20 0.34
KCNH2 Q12809 3/20 0.33
PDE2A O00408 1/20 0.33
CA12 O43570 3/20 0.33
CA2 P00918 3/20 0.33
CA9 Q16790 3/20 0.33
RARB P10826 1/20 0.33
RARG P13631 1/20 0.33
MAPT P10636 1/20 0.32
CA1 P00915 1/20 0.32
PTGES O14684 1/20 0.31
AKT1 P31749 1/20 0.31
AKT2 P31751 1/20 0.31
USP2 O75604 1/20 0.31
APP P05067 1/20 0.30

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
SCHEMBL13628810 0.79 HDAC8 (0.61) HDAC8NNMTKCNH2CA12CA2
SCHEMBL11777860 0.79 APP (0.52) KCNH2PDE2ACA12CA2CA9
Hydrochloric Acid SCHEMBL11706833 0.77 MAPT (0.50) KCNH2PDE2ACA12CA2CA9
Iodide SCHEMBL3260441 0.77 HDAC8 (0.59) HDAC8NNMTKCNH2CA12CA2
SCHEMBL24161328 0.66 ALDH1A1 (0.41) HDAC8PDE2ARARBRARGMAPT
SCHEMBL8987968 0.65 HDAC8 (1.00) HDAC8NNMTMAPTUSP2
SCHEMBL8731836 0.65
SCHEMBL7702350 0.65
SCHEMBL1706121 0.65 PDE2A (0.62) KCNH2PDE2AMAPTAKT1AKT2
Iodide SCHEMBL8404077 0.64 HDAC8 (0.96) HDAC8NNMTMAPTUSP2

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-7611546-B2 Composition comprising at least one substituted acetylenic carbocyanin derivative, process for treating keratin fibres using it, and device therefor L'OREAL S.A. (FR) 2009-11-03 US disclosed