SCHEMBL22994708

SCHEMBL22994708

CCCOc1nc2c(c(N(CC)CCCCO)n1)CCNC2

nearest known ligand 0.34

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
▸ HTR2A P28223 1/20 0.34
▸ CHRM2 P08172 1/20 0.33
▸ CHRM4 P08173 1/20 0.33
▸ CHRM5 P08912 1/20 0.33
▸ CHRM1 P11229 1/20 0.33
▸ CHRM3 P20309 1/20 0.33
▸ TDP1 Q9NUW8 1/20 0.31
▸ HSP90AA1 P07900 1/20 0.30
▸ HSP90B1 P14625 1/20 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
SCHEMBL19637387 0.72 HTR2A (0.43) HTR2ACHRM2CHRM1
SCHEMBL25019995 0.64 — —
SCHEMBL20974658 0.63 HTR2C (0.38) CHRM2CHRM4CHRM5CHRM1CHRM3
SCHEMBL19637169 0.63 TDP1 (0.33) TDP1
SCHEMBL22360876 0.59 HTT (0.36) —
SCHEMBL21003236 0.58 CHRM3 (0.49) HTR2ACHRM2CHRM4CHRM5CHRM1
SCHEMBL25324693 0.58 HTR2C (0.38) CHRM2CHRM4CHRM5CHRM1CHRM3
SCHEMBL19170288 0.55 SLC29A1 (0.38) —
SCHEMBL632364 0.55 PDE10A (0.39) —
SCHEMBL12384254 0.54 LOX (0.42) CHRM1

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-3458445-B1 KRAS G12C INHIBITORS MIRATI THERAPEUTICS INC (US) 2021-02-17 — — EP disclosed
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