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Sugi Predict / Compounds / SCHEMBL17826100

SCHEMBL17826100

SCHEMBL17826100

C=C(c1ccc(-c2cncc(-c3nnc(-c4ccccc4)o3)n2)cc1)N1CCN(C)CC1

nearest known ligand 0.46

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
▸ CHEK1 O14757 6/20 0.46
▸ ATR Q13535 9/20 0.44
▸ NPC1 O15118 2/20 0.43
▸ RAB9A P51151 2/20 0.43
▸ TSHR P16473 1/20 0.43
▸ POLB P06746 1/20 0.40
▸ MKNK1 Q9BUB5 1/20 0.38
▸ MKNK2 Q9HBH9 1/20 0.38
▸ KMT2A Q03164 1/20 0.38

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
SCHEMBL17826102 0.88 ATR (0.55) CHEK1ATRNPC1RAB9ATSHR
SCHEMBL17826104 0.88 ATR (0.55) ATRNPC1RAB9ATSHRMKNK1
SCHEMBL16420504 0.88 NPC1 (0.60) CHEK1ATRNPC1RAB9ATSHR
SCHEMBL17826105 0.82 ATR (0.59) CHEK1ATRNPC1RAB9ATSHR
SCHEMBL17826145 0.81 ATR (0.51) CHEK1ATRNPC1RAB9ATSHR
SCHEMBL17826107 0.80 ATR (0.48) ATRNPC1RAB9ATSHR
SCHEMBL17826181 0.79 ATR (0.52) CHEK1ATRNPC1RAB9APOLB
SCHEMBL17826108 0.78 ATR (0.46) ATRNPC1RAB9APOLBKMT2A
SCHEMBL17826106 0.78 ATR (0.46) ATRNPC1RAB9ATSHRKMT2A
SCHEMBL16420591 0.77 ATR (0.71) CHEK1ATR

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
US-9365557-B2 Substituted pyrazin-2-amines as inhibitors of ATR kinase VERTEX PHARMACEUTICALS INCORPORATED (US) 2016-06-14 — — US disclosed