SCHEMBL689462

SCHEMBL689462

COc1c(NC(=O)Oc2cc3cccc(CN4CCN(C(=O)[C@@H]5CCCN5C)CC4)c3n2C)cc(C(C)(C)C)cc1C(=O)N(C)C

nearest known ligand 0.35

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
EPHX2 P34913 1/20 0.35
MAPK14 Q16539 2/20 0.34
ACKR3 P25106 3/20 0.33
SSTR5 P35346 1/20 0.33
KDM4E B2RXH2 2/20 0.32
ALDH1A1 P00352 1/20 0.32
GSK3A P49840 5/20 0.32
DHODH Q02127 2/20 0.31
LYN P07948 1/20 0.31
MAPK9 P45984 1/20 0.31
SRC P12931 1/20 0.31
SYK P43405 1/20 0.31
TSHR P16473 1/20 0.31
SCARB1 Q8WTV0 1/20 0.30
MEN1 O00255 1/20 0.30
KMT2A Q03164 1/20 0.30
DRD4 P21917 1/20 0.30
RORC P51449 1/20 0.30

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
SCHEMBL688396 0.92 MAPK14 (0.34) EPHX2MAPK14ACKR3SSTR5KDM4E
SCHEMBL689931 0.92 MAPK14 (0.36) EPHX2MAPK14ACKR3SSTR5KDM4E
SCHEMBL689447 0.92 MAPK14 (0.35) EPHX2MAPK14ACKR3SSTR5KDM4E
SCHEMBL690125 0.92 MAPK14 (0.42) EPHX2MAPK14ACKR3SSTR5GSK3A
SCHEMBL688881 0.91 MAPK14 (0.35) EPHX2MAPK14ACKR3SSTR5KDM4E
SCHEMBL690523 0.90 ACKR3 (0.36) EPHX2MAPK14ACKR3SSTR5KDM4E
SCHEMBL690851 0.90 EPHX2 (0.35) EPHX2MAPK14ACKR3SSTR5KDM4E
SCHEMBL688611 0.90 ACKR3 (0.37) EPHX2MAPK14ACKR3SSTR5KDM4E
SCHEMBL690221 0.90 ACKR3 (0.36) EPHX2MAPK14ACKR3SSTR5KDM4E
SCHEMBL689851 0.90 EPHX2 (0.35) EPHX2MAPK14ACKR3SSTR5KDM4E

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-2323980-B1 7-(PIPERAZINE-1-YMETHYL)-1H-INDOLE-2-CARBOXYLIC ACID (PHENYL)-AMIDE DERIVATIVES AND ALLIED COMPOUNDS AS P38 MAP KINASE INHIBITORS FOR THE TREATMENT OF RESPIRATORY DISEASES BOEHRINGER INGELHEIM INT (DE) 2012-02-29 EP claimed
EP-2323980-B1 7-(PIPERAZINE-1-YMETHYL)-1H-INDOLE-2-CARBOXYLIC ACID (PHENYL)-AMIDE DERIVATIVES AND ALLIED COMPOUNDS AS P38 MAP KINASE INHIBITORS FOR THE TREATMENT OF RESPIRATORY DISEASES BOEHRINGER INGELHEIM INT (DE) 2012-02-29 EP disclosed