SCHEMBL8413848

SCHEMBL8413848

COC(=O)CCC1CCC(C(C)=O)C(c2ccc(C#N)cc2)C1

nearest known ligand 0.42

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
HRH3 Q9Y5N1 1/20 0.42
ITK Q08881 1/20 0.41
KDM1A O60341 6/20 0.40
KCNH2 Q12809 1/20 0.39
MAOB P27338 1/20 0.39
CYP11B1 P15538 1/20 0.38
CYP11B2 P19099 1/20 0.38
EPHX2 P34913 1/20 0.38
SLC6A2 P23975 1/20 0.36
SLC6A4 P31645 1/20 0.36
SLC6A3 Q01959 1/20 0.36
FFAR1 O14842 1/20 0.36
ALDH1A1 P00352 1/20 0.36

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
SCHEMBL8413686 0.85 KDM1A (0.41) HRH3ITKKDM1AKCNH2MAOB
SCHEMBL25222944 0.71 KDM1A (0.42) HRH3ITKKDM1AMAOBEPHX2
SCHEMBL7384878 0.70 DRD2 (0.41) KDM1ACYP11B1CYP11B2EPHX2
SCHEMBL7384873 0.70 DRD2 (0.41) KDM1ACYP11B1CYP11B2EPHX2
SCHEMBL7385405 0.70 DRD2 (0.41) KDM1ACYP11B1CYP11B2EPHX2
SCHEMBL450308 0.68 FFAR1 (0.68) HRH3ITKKDM1AMAOBEPHX2
SCHEMBL440438 0.68 FFAR1 (0.68) HRH3ITKKDM1AMAOBEPHX2
SCHEMBL21501053 0.68 FFAR1 (0.68) HRH3ITKKDM1AMAOBEPHX2
SCHEMBL16804596 0.68 FFAR1 (0.68) HRH3ITKKDM1AMAOBEPHX2
SCHEMBL2239420 0.68 FFAR1 (0.68) HRH3ITKKDM1AMAOBEPHX2

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
US-5880284-A HAVING ANTITHROMBOTIC, ANTIAGGREGATORY AND TUMOR- OR METASTASES-INHIBITING EFFECTS DR. KARL THOMAE GMBH (DE) 1999-03-09 US disclosed
US-5681841-A PREVENTION CELL AGGREGATION KARL THOMAE GMBH (DE) 1997-10-28 US disclosed