SCHEMBL689756

SCHEMBL689756

COc1c(NC(=O)Oc2cc3cccc(CN4CCN(C(=O)[C@@H]5CCCN5C)CC4)c3n2C)cc(C(C)(C)C)cc1[S+](C)[O-]

nearest known ligand 0.34

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
EPHX2 P34913 1/20 0.34
ACKR3 P25106 3/20 0.34
SSTR5 P35346 1/20 0.33
KDM4E B2RXH2 2/20 0.32
ALDH1A1 P00352 1/20 0.32
DHODH Q02127 2/20 0.32
LYN P07948 1/20 0.31
MAPK9 P45984 1/20 0.31
TSHR P16473 1/20 0.31
MAPK14 Q16539 3/20 0.31
MEN1 O00255 2/20 0.31
KMT2A Q03164 2/20 0.31
RORC P51449 2/20 0.31
FAAH O00519 1/20 0.30
CHRM3 P20309 1/20 0.30
ITGB1 P05556 1/20 0.30
ITGA4 P13612 1/20 0.30
RAB9A P51151 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
SCHEMBL690660 0.92 ACKR3 (0.34) EPHX2ACKR3SSTR5KDM4EALDH1A1
SCHEMBL690851 0.91 EPHX2 (0.35) EPHX2ACKR3SSTR5KDM4EALDH1A1
SCHEMBL690221 0.90 ACKR3 (0.36) EPHX2ACKR3SSTR5KDM4EALDH1A1
SCHEMBL688611 0.90 ACKR3 (0.37) EPHX2ACKR3SSTR5KDM4EALDH1A1
SCHEMBL689851 0.90 EPHX2 (0.35) EPHX2ACKR3SSTR5KDM4EALDH1A1
SCHEMBL690039 0.90 ACKR3 (0.36) EPHX2ACKR3SSTR5KDM4EALDH1A1
Hydrochloric Acid SCHEMBL689832 0.90 EPHX2 (0.35) EPHX2ACKR3SSTR5KDM4EALDH1A1
SCHEMBL689675 0.90 ACKR3 (0.38) EPHX2ACKR3SSTR5KDM4EDHODH
SCHEMBL690127 0.90 EPHX2 (0.35) EPHX2ACKR3SSTR5KDM4EALDH1A1
SCHEMBL690636 0.90 EPHX2 (0.35) EPHX2ACKR3SSTR5KDM4EALDH1A1

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