SCHEMBL690441

SCHEMBL690441

COc1c(CN2CCN(C(C)C)CC2)cc(C(C)(C)C)cc1NC(=O)Oc1cc2cccc(CN3CCN(C(=O)[C@@H]4CCCN4C)CC3)c2n1C

nearest known ligand 0.35

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ACKR3 P25106 3/20 0.35
SSTR5 P35346 1/20 0.35
EPHX2 P34913 1/20 0.34
F10 P00742 1/20 0.33
BRAF P15056 3/20 0.32
DHODH Q02127 2/20 0.32
LYN P07948 1/20 0.31
MAPK9 P45984 1/20 0.31
KDM4E B2RXH2 2/20 0.31
TSHR P16473 1/20 0.31
ALDH1A1 P00352 1/20 0.31
MAPK14 Q16539 2/20 0.31
RORC P51449 1/20 0.31
FAAH O00519 1/20 0.30
CHRM3 P20309 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
SCHEMBL690221 0.94 ACKR3 (0.36) ACKR3SSTR5EPHX2BRAFDHODH
SCHEMBL688611 0.93 ACKR3 (0.37) ACKR3SSTR5EPHX2BRAFDHODH
SCHEMBL690127 0.92 EPHX2 (0.35) ACKR3SSTR5EPHX2BRAFDHODH
SCHEMBL690495 0.92 ACKR3 (0.34) ACKR3SSTR5EPHX2BRAFDHODH
SCHEMBL689257 0.91 ACKR3 (0.36) ACKR3SSTR5EPHX2BRAFDHODH
SCHEMBL689447 0.91 MAPK14 (0.35) ACKR3SSTR5EPHX2DHODHLYN
SCHEMBL690851 0.91 EPHX2 (0.35) ACKR3SSTR5EPHX2BRAFDHODH
SCHEMBL690908 0.91 ACKR3 (0.35) ACKR3SSTR5EPHX2BRAFDHODH
SCHEMBL689757 0.90 ACKR3 (0.35) ACKR3SSTR5EPHX2BRAFDHODH
SCHEMBL690200 0.90 EPHX2 (0.34) ACKR3SSTR5EPHX2BRAFDHODH

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 4 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
EP-2323980-A1 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 International GmbH (DE) 2011-05-25 EP disclosed
WO-2010026096-A1 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 INTERNATIONAL GMBH (DE) 2010-03-11 WO disclosed