SCHEMBL410413

SCHEMBL410413

C#CCN(CC#C)C(=O)CCCCCCCCC#CC#CCCCCCCCCC(=O)O

nearest known ligand 0.54

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
HMGCR P04035 6/20 0.54
CYP1A2 P05177 1/20 0.53
CYP2D6 P10635 1/20 0.53
MAPT P10636 1/20 0.53
CYP2C9 P11712 1/20 0.53
CYP2C19 P33261 1/20 0.53
HSD17B10 Q99714 1/20 0.53
PTPN7 P35236 4/20 0.50
KDM4E B2RXH2 1/20 0.40
ALDH1A1 P00352 1/20 0.40
HPGD P15428 1/20 0.40
RECQL P46063 1/20 0.38
TDP1 Q9NUW8 1/20 0.38
LMNA P02545 1/20 0.38
TSHR P16473 1/20 0.38
NFKB1 P19838 1/20 0.38
PMP22 Q01453 1/20 0.38

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
SCHEMBL13753302 0.83 CYP1A2 (0.47) CYP1A2CYP2D6MAPTCYP2C9CYP2C19
SCHEMBL17179161 0.81 CYP1A2 (0.80) HMGCRCYP1A2CYP2D6MAPTCYP2C9
SCHEMBL11139452 0.79 HMGCR (0.80) HMGCRCYP1A2CYP2D6MAPTCYP2C9
SCHEMBL416646 0.79 HMGCR (0.80) HMGCRCYP1A2CYP2D6MAPTCYP2C9
SCHEMBL410681 0.79 HMGCR (0.80) HMGCRCYP1A2CYP2D6MAPTCYP2C9
SCHEMBL414271 0.79 HMGCR (0.80) HMGCRCYP1A2CYP2D6MAPTCYP2C9
SCHEMBL8763744 0.79 HMGCR (0.80) HMGCRCYP1A2CYP2D6MAPTCYP2C9
SCHEMBL18746575 0.79 LMNA (0.42) CYP1A2CYP2D6MAPTCYP2C9CYP2C19
SCHEMBL411385 0.79 HMGCR (0.80) HMGCRCYP1A2CYP2D6MAPTCYP2C9
SCHEMBL2553133 0.79 HMGCR (0.80) HMGCRCYP1A2CYP2D6MAPTCYP2C9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8663902-B2 Laser imaging DATALASE LTD (GB) 2014-03-04 US disclosed
EP-2414895-B1 LASER IMAGING DATALASE LTD (GB) 2013-11-06 EP disclosed
EP-2414895-A1 LASER IMAGING DataLase Ltd (GB) 2012-02-08 EP disclosed
US-20120021362-A1 Laser Imaging DATALASE LTD. (GB) 2012-01-26 US disclosed
WO-2010112940-A1 LASER IMAGING DATALASE LTD. (GB) 2010-10-07 WO disclosed
WO-2010089595-A1 CO-CRYSTALS AND THEIR USE DATALASE LTD. (GB) 2010-08-12 WO disclosed