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SCHEMBL3426799

SCHEMBL3426799

CC1c2nnc(-c3cccs3)n2CCN1C(=O)c1cc2ncc(Br)cn2n1.CC1c2nnc(-c3cccs3)n2CCN1C(=O)c1cc2ncc(Cl)cn2n1.CC1c2nnc(-c3ccncc3)n2CCN1C(=O)c1cc2ncc(Br)cn2n1.O=C(c1cc2ncc(Br)cn2n1)N1CCn2c(nnc2-c2ccncc2)C1.O=C(c1cc2ncc(Cl)cn2n1)N1CCn2c(nnc2-c2cccs2)C1

nearest known ligand 0.47

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
▸ TACR3 P29371 18/20 0.43
▸ CYP1A2 P05177 9/20 0.43
▸ CYP2C9 P11712 9/20 0.43
▸ CYP2C19 P33261 9/20 0.43
▸ KCNH2 Q12809 9/20 0.43
▸ CYP3A4 P08684 8/20 0.43
▸ CYP2D6 P10635 4/20 0.41
▸ TACR2 P21452 4/20 0.41
▸ TACR1 P25103 4/20 0.41
▸ GRM5 P41594 1/20 0.41
▸ ERG P11308 4/20 0.41

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
SCHEMBL3426679 0.86 P2RX7 (0.46) TACR3GRM5
SCHEMBL929493 0.85 TACR3 (0.51) TACR3CYP1A2CYP2C9CYP2C19KCNH2
SCHEMBL929937 0.85 TACR3 (0.51) TACR3CYP1A2CYP2C9CYP2C19KCNH2
SCHEMBL928104 0.84 GRM5 (0.51) TACR3CYP1A2CYP2C9CYP2C19KCNH2
SCHEMBL929404 0.84 GRM5 (0.55) TACR3CYP1A2CYP2C9CYP2C19KCNH2
SCHEMBL928617 0.82 TACR3 (0.44) TACR3CYP1A2CYP2C9CYP2C19KCNH2
SCHEMBL928807 0.82 ALDH1A1 (0.48) TACR3CYP1A2CYP2C9CYP2C19KCNH2
SCHEMBL3429277 0.81 TACR3 (0.43) TACR3
SCHEMBL928669 0.81 P2RX7 (0.49) TACR3GRM5
SCHEMBL929909 0.81 ALDH1A1 (0.55) GRM5

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