SCHEMBL4078137

SCHEMBL4078137

CC1c2cccc(-c3cnn(C)c3)c2CCN1C(=O)c1cc2ncc(Br)cn2n1.Cc1n[nH]cc1-c1ccc2c(c1)C(C)N(C(=O)c1cc3ncc(Br)cn3n1)CC2.Cc1n[nH]cc1-c1ccc2c(c1)CCN(C(=O)c1cc3ncc(Br)cn3n1)C2C.Cc1n[nH]cc1-c1cccc2c1C(C)N(C(=O)c1cc3ncc(Br)cn3n1)CC2

nearest known ligand 0.42

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
GRM5 P41594 11/20 0.36
ESR2 Q92731 4/20 0.32
ESR1 P03372 3/20 0.32
ALDH1A1 P00352 3/20 0.32
POLB P06746 2/20 0.32
KMT2A Q03164 1/20 0.32
TDP1 Q9NUW8 2/20 0.32
GAA P10253 1/20 0.32
MAPT P10636 1/20 0.32
CTDSP1 Q9GZU7 1/20 0.31
L3MBTL1 Q9Y468 1/20 0.31
HPGD P15428 1/20 0.31
TSHR P16473 1/20 0.31
SPR P35270 3/20 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
SCHEMBL4551226 0.86 GRM5 (0.43) GRM5ESR2ESR1ALDH1A1POLB
SCHEMBL1009528 0.85 GRM5 (0.48) GRM5ESR2ESR1ALDH1A1POLB
SCHEMBL1011343 0.84 GRM5 (0.46) GRM5ESR2ESR1ALDH1A1POLB
SCHEMBL1010331 0.84 GRM5 (0.47) GRM5ESR2ESR1ALDH1A1POLB
SCHEMBL4559837 0.83 DRD1 (0.34) SPR
SCHEMBL1011605 0.83 GRM5 (0.45) GRM5ESR2ESR1ALDH1A1POLB
SCHEMBL1010917 0.82 GRM5 (0.49) GRM5ESR2ESR1ALDH1A1POLB
SCHEMBL1011198 0.81 GRM5 (0.50) GRM5ESR2ESR1ALDH1A1POLB
SCHEMBL1010708 0.78 GRM5 (0.41) GRM5ESR2ESR1ALDH1A1POLB
SCHEMBL1010982 0.78 GRM5 (0.49) GRM5ESR2ESR1ALDH1A1POLB

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-2054416-A1 SUBSTITUTED PYRAZOLOPYRIMIDINES, A PROCESS FOR THEIR PREPARATION AND THEIR USE AS MEDICINE Merz Pharma GmbH & Co. KGaA (DE) 2009-05-06 EP claimed
WO-2008015269-A1 SUBSTITUTED PYRAZOLOPYRIMIDINES, A PROCESS FOR THEIR PREPARATION AND THEIR USE AS MEDICINE MERZ PHARMA GMBH & CO. KGAA (DE) 2008-02-07 WO claimed