SCHEMBL1720114

SCHEMBL1720114

Nc1nc(N2CCN(C(C(=O)N3CCCC3)C(C(=O)N3CCOCC3)N3CCN(c4nc(N)nc5[nH]c(-c6ccc(F)cc6)nc45)CC3)CC2)c2nc(-c3ccc(F)cc3)[nH]c2n1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HRH4 Q9H3N8 7/20 0.42
PARP1 P09874 1/20 0.38
HRH3 Q9Y5N1 1/20 0.37
FPR2 P25090 1/20 0.36
SCN9A Q15858 1/20 0.36
LMNA P02545 1/20 0.36
HTT P42858 1/20 0.36
HDAC1 Q13547 2/20 0.36
HDAC2 Q92769 2/20 0.36
HDAC3 O15379 1/20 0.36
DPP4 P27487 1/20 0.35
NPC1 O15118 1/20 0.35
RAB9A P51151 1/20 0.35
CHEK2 O96017 1/20 0.35
ATR Q13535 2/20 0.35
AKR1C3 P42330 1/20 0.35
ABL1 P00519 1/20 0.34
BCR P11274 1/20 0.34
STK4 Q13043 1/20 0.34
STK3 Q13188 1/20 0.34

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
SCHEMBL1720115 0.85 CYP11B2 (0.45) HRH4PARP1RAB9A
SCHEMBL655293 0.82 CYP11B2 (0.46) HRH4PARP1HRH3RAB9A
SCHEMBL655824 0.79 HRH4 (0.46) HRH4HRH3RAB9A
SCHEMBL654247 0.78 HRH4 (0.48) HRH4HRH3HDAC1HDAC2HDAC3
SCHEMBL654788 0.77 HRH4 (0.51) HRH4PARP1HRH3LMNAHTT
SCHEMBL654678 0.74 HRH4 (0.47) HRH4PARP1HRH3CHEK2
SCHEMBL653903 0.73 HSP90AA1 (0.51) HRH4ABL1BCR
SCHEMBL651846 0.73 HRH4 (0.64) HRH4PARP1HRH3
SCHEMBL652590 0.73 HRH4 (0.47) HRH4PARP1HRH3CHEK2
SCHEMBL654404 0.72 HRH4 (0.59) HRH4PARP1HRH3

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-2405973-A2 THIAZOLOPYRIMIDINE MODULATORS AS IMMUNOSUPPRESSIVE AGENTS Katholieke Universiteit Leuven, K.U. Leuven R&D (BE) 2012-01-18 EP disclosed