SCHEMBL30117138

SCHEMBL30117138

COCC1=NCCc2c(OCC(F)(F)F)cccc21

nearest known ligand 0.33

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SCN9A Q15858 3/20 0.33
POLB P06746 1/20 0.33
RECQL P46063 1/20 0.33
HDAC1 Q13547 2/20 0.33
HDAC6 Q9UBN7 2/20 0.33
HDAC5 Q9UQL6 2/20 0.33
GRM5 P41594 2/20 0.33
GRM1 Q13255 1/20 0.33
CYP19A1 P11511 1/20 0.33
UGCG Q16739 3/20 0.32
HDAC8 Q9BY41 1/20 0.32
HCRTR1 O43613 1/20 0.32
HCRTR2 O43614 1/20 0.32
KDM4E B2RXH2 1/20 0.32
MEN1 O00255 1/20 0.32
USP2 O75604 1/20 0.32
ALDH1A1 P00352 1/20 0.32
HSP90AA1 P07900 1/20 0.32
HSP90AB1 P08238 1/20 0.32
MAPT P10636 1/20 0.32

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
SCHEMBL2792207 0.83 CYP19A1 (0.42) POLBGRM5CYP19A1KDM4EMAPT
Hydrochloric Acid SCHEMBL329787 0.76 ADRA1A (0.33) CYP19A1HTR2C
SCHEMBL33530704 0.74 PARP10 (0.36) GRM5GRM1KDM4EALDH1A1HTR2C
SCHEMBL2301748 0.68 SCN9A (0.36) SCN9AKDM4EMEN1USP2ALDH1A1
SCHEMBL15319609 0.68 MRGPRX4 (0.53) POLBRECQLHDAC1HDAC6HDAC5
SCHEMBL7338667 0.68 KDM4E (0.54) SCN9AKDM4EMEN1ALDH1A1MAPT
SCHEMBL15335809 0.64 RXRA (0.49) KDM4EMEN1USP2ALDH1A1HSP90AA1
SCHEMBL1010644 0.63 METAP1 (0.37) GRM5GRM1KDM4EALDH1A1L3MBTL1
SCHEMBL3063291 0.63 SMN1; SMN2 (0.47) GRM5GRM1CYP19A1ALDH1A1
SCHEMBL14961675 0.62 CD44 (0.47) HDAC1HDAC6HDAC5MAOB

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
EP-4143165-A1 SPIROUREA DERIVATIVES Idorsia Pharmaceuticals Ltd (CH) 2023-03-08 EP disclosed
CN-115461327-A Spiro urea derivatives 爱杜西亚药品有限公司 2022-12-09 CN disclosed