SCHEMBL8130076

SCHEMBL8130076

NCC(C(=O)Nc1cc(C(=O)OCc2ccccc2)cc(C(=O)OCc2ccccc2)c1)c1cccc(F)c1

nearest known ligand 0.51

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ROCK2 O75116 9/20 0.51
RAB9A P51151 2/20 0.47
KDM4E B2RXH2 3/20 0.43
CYP1A2 P05177 1/20 0.43
CYP2D6 P10635 1/20 0.43
MAPT P10636 1/20 0.43
CYP2C9 P11712 1/20 0.43
CYP2C19 P33261 1/20 0.43
CNR2 P34972 1/20 0.43
GAA P10253 1/20 0.42
STAT1 P42224 1/20 0.42
ROCK1 Q13464 3/20 0.42
SLC6A2 P23975 1/20 0.41
SLC6A3 Q01959 1/20 0.41
KMT2A Q03164 1/20 0.41
TDP1 Q9NUW8 1/20 0.41

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
SCHEMBL7096106 0.90 ROCK2 (0.59) ROCK2RAB9AGAAROCK1SLC6A2
SCHEMBL8122588 0.90 ROCK2 (0.57) ROCK2RAB9AMAPTROCK1
SCHEMBL8122787 0.85 RAB9A (0.48) ROCK2RAB9AGAASLC6A2SLC6A3
SCHEMBL8133659 0.85 ROCK2 (0.59) ROCK2RAB9AROCK1SLC6A2SLC6A3
SCHEMBL8131443 0.85 ROCK2 (0.46) ROCK2RAB9AKDM4ECYP1A2CYP2D6
SCHEMBL8135411 0.84 RAB9A (0.63) ROCK2RAB9AROCK1SLC6A2SLC6A3
SCHEMBL7094100 0.83 ROCK2 (0.50) ROCK2RAB9AMAPTCNR2GAA
SCHEMBL8130038 0.81 ROCK2 (0.53) ROCK2RAB9AKDM4ECYP1A2CYP2D6
SCHEMBL8134906 0.81 ROCK2 (0.53) ROCK2RAB9AKDM4ECYP1A2CYP2D6
SCHEMBL8134903 0.81 ROCK2 (0.53) ROCK2RAB9AKDM4ECYP1A2CYP2D6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0720601-B1 GASTRIN AND CCK RECEPTOR LIGANDS BLACK JAMES FOUNDATION (GB) 2000-10-25 EP disclosed
US-5919829-A Gastrin and cck receptor ligands JAMES BLACK FOUNDATION LIMITED (GB) 1999-07-06 US disclosed
US-5795907-A Gastin and CCK receptor ligands JAMES BLACK FOUNDATION LIMITED (GB) 1998-08-18 US disclosed