SCHEMBL4704306

SCHEMBL4704306

CN1CCCC[C@@H](NC(=O)Oc2n[nH]c(NC(=O)c3ccccc3Cl)c2Br)C1

nearest known ligand 0.45

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
BDKRB1 P46663 10/20 0.45
ITGB1 P05556 1/20 0.40
ITGA4 P13612 1/20 0.40
ITGB7 P26010 1/20 0.40
KDM5A P29375 1/20 0.40
CCNA2 P20248 1/20 0.39
CDK2 P24941 1/20 0.39
CCNA1 P78396 1/20 0.39
ALDH1A1 P00352 1/20 0.37
LMNA P02545 1/20 0.37
RAB9A P51151 1/20 0.37
TDP1 Q9NUW8 1/20 0.37
ACKR3 P25106 1/20 0.36

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
SCHEMBL4700867 0.97 BDKRB1 (0.46) BDKRB1ITGB1ITGA4ITGB7KDM5A
SCHEMBL4703830 0.90 BDKRB1 (0.44) BDKRB1ITGB1ITGA4ITGB7KDM5A
SCHEMBL4705484 0.90 BDKRB1 (0.41) BDKRB1ITGB1ITGA4ITGB7KDM5A
SCHEMBL4705774 0.89 BDKRB1 (0.50) BDKRB1ITGB1ITGA4ITGB7KDM5A
SCHEMBL4701074 0.89 KDM2B (0.44) BDKRB1ITGB1ITGA4ITGB7KDM5A
SCHEMBL4790284 0.89 ITGB1 (0.49) BDKRB1ITGB1ITGA4ITGB7CCNA2
SCHEMBL14084875 0.88 BDKRB1 (0.51) BDKRB1KDM5ACCNA2CDK2CCNA1
SCHEMBL4700943 0.87 KDM5A (0.43) BDKRB1ITGB1ITGA4ITGB7KDM5A
SCHEMBL14084890 0.85 BDKRB1 (0.52) BDKRB1KDM5ACCNA2CDK2CCNA1
SCHEMBL4705126 0.85 ALDH1A1 (0.42) BDKRB1ITGB1ITGA4ITGB7KDM5A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1633348-B1 4- BROMO - 5 - (2- CHLORO - BENZOYLAMINO) - 1H - PYRAZOLE - 3 - CARBOXYLIC ACID AMIDE DERIVATIVES AND RELATED COMPOUNDS AS BRADYKININ B sb 1 /sb RECEPTOR ANTAGONISTS FOR THE TREATMENT OF INFLAMMATORY DISEASES ELAN PHARM INC (US) 2008-10-08 EP claimed