SCHEMBL3426679

SCHEMBL3426679

CC1c2nnc(-c3ccncn3)n2CCN1C(=O)c1cc2ncc(Br)cn2n1.CC1c2nnc(-c3ccncn3)n2CCN1C(=O)c1cc2ncc(Cl)cn2n1.CC1c2nnc(-c3cncnc3)n2CCN1C(=O)c1cc2ncc(Cl)cn2n1.O=C(c1cc2ncc(Br)cn2n1)N1CCn2c(nnc2-c2ccncn2)C1.O=C(c1cc2ncc(Cl)cn2n1)N1CCn2c(nnc2-c2ccncn2)C1

nearest known ligand 0.46

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
P2RX7 Q99572 7/20 0.46
TACR3 P29371 3/20 0.38
ALDH1A1 P00352 3/20 0.38
TDP1 Q9NUW8 2/20 0.38
GAA P10253 1/20 0.38
MAPT P10636 1/20 0.38
GRM5 P41594 5/20 0.37
ESR2 Q92731 3/20 0.37
ESR1 P03372 2/20 0.37
POLB P06746 2/20 0.37
CTDSP1 Q9GZU7 1/20 0.37
L3MBTL1 Q9Y468 1/20 0.37
HPGD P15428 1/20 0.37
TSHR P16473 1/20 0.37

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
SCHEMBL3429277 0.88 TACR3 (0.43) P2RX7TACR3
SCHEMBL928488 0.87 P2RX7 (0.46) P2RX7TACR3GRM5
SCHEMBL930058 0.87 ALDH1A1 (0.45) P2RX7TACR3ALDH1A1TDP1GAA
SCHEMBL3426799 0.86 TACR3 (0.43) TACR3GRM5
SCHEMBL928836 0.84 P2RX7 (0.62) P2RX7TACR3GRM5
SCHEMBL930145 0.84 P2RX7 (0.55) P2RX7TACR3ALDH1A1TDP1GAA
SCHEMBL930132 0.83 ALDH1A1 (0.48) TACR3ALDH1A1TDP1GAAMAPT
SCHEMBL928665 0.83 GRM5 (0.44) P2RX7TACR3GRM5
SCHEMBL4191663 0.81 P2RX7 (0.41) P2RX7TACR3
SCHEMBL928807 0.80 ALDH1A1 (0.48) TACR3ALDH1A1TDP1GAAMAPT

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-2247590-A1 PYRAZOLOPYRIMIDINES, A PROCESS FOR THEIR PREPARATION AND THEIR USE AS MEDICINE Merz Pharma GmbH & Co. KGaA (DE) 2010-11-10 EP disclosed
WO-2009095254-A1 PYRAZOLOPYRIMIDINES, A PROCESS FOR THEIR PREPARATION AND THEIR USE AS MEDICINE MERZ PHARMA GMBH & CO. KGAA (DE) 2009-08-06 WO disclosed