SCHEMBL29702182

SCHEMBL29702182

CC(C)(C)OC(=O)N1CCCc2ccc(CCCC(=O)O)nc21

nearest known ligand 0.40

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
ITGAV P06756 8/20 0.40
ITGB6 P18564 4/20 0.40
ITGB3 P05106 4/20 0.39
ITGA2B P08514 3/20 0.39
MPO P05164 1/20 0.38
GPR119 Q8TDV5 1/20 0.35
ESR2 Q92731 1/20 0.34
NPC1 O15118 1/20 0.34
RAB9A P51151 1/20 0.34
GRM5 P41594 1/20 0.34
RXRA P19793 1/20 0.34
RXRB P28702 1/20 0.34
RXRG P48443 1/20 0.34
BRD4 O60885 1/20 0.34
NR1H2 P55055 2/20 0.33
NR1H3 Q13133 1/20 0.33
CYP11B2 P19099 1/20 0.33
FGFR4 P22455 1/20 0.33

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
SCHEMBL16607425 1.00 ITGAV (0.40) ITGAVITGB6ITGB3ITGA2BMPO
SCHEMBL22223394 0.97 ITGAV (0.40) ITGAVITGB6ITGB3ITGA2BMPO
SCHEMBL30474548 0.97 ITGAV (0.40) ITGAVITGB6ITGB3ITGA2BMPO
SCHEMBL16607380 0.96 ITGAV (0.40) ITGAVITGB6ITGB3ITGA2BMPO
Lithium SCHEMBL30471754 0.96 ITGAV (0.40) ITGAVITGB6ITGB3ITGA2BMPO
SCHEMBL29390935 0.94 MPO (0.39) ITGAVITGB6ITGB3MPOGPR119
SCHEMBL3138861 0.94 MPO (0.39) ITGAVITGB6ITGB3MPOGPR119
SCHEMBL17970755 0.93 MPO (0.39) ITGAVITGB6MPOGPR119ESR2
SCHEMBL24908851 0.89 MPO (0.39) ITGAVITGB6MPOGPR119ESR2
SCHEMBL19953719 0.89 MPO (0.39) ITGAVITGB6MPOGPR119ESR2

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
WO-2024260259-A1 INTEGRIN LIGAND AND USE THEREOF 广东众生睿创生物科技有限公司 2024-12-26 WO disclosed
CN-110167934-B Cyclobutane-and azetidine-containing monocyclic and spiro compounds as alpha V integrin inhibitors 百时美施贵宝公司 2022-06-10 CN disclosed