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SCHEMBL17826167

SCHEMBL17826167

C=C(c1ccc(-c2cncc(-c3nnc(NC4CCCCC4)o3)n2)cc1)N(C)C

nearest known ligand 0.57

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
▸ ATR Q13535 10/20 0.57
▸ PIM1 P11309 4/20 0.41
▸ PIM2 Q9P1W9 4/20 0.41
▸ PIM3 Q86V86 3/20 0.41
▸ HDAC6 Q9UBN7 2/20 0.35
▸ KDM4E B2RXH2 1/20 0.34
▸ ALDH1A1 P00352 1/20 0.34
▸ HTT P42858 1/20 0.34
▸ HSD17B10 Q99714 1/20 0.34
▸ FAAH O00519 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
SCHEMBL17826127 0.90 ATR (0.59) ATRPIM1PIM2PIM3KDM4E
SCHEMBL16420575 0.88 ATR (0.73) ATR
SCHEMBL17826113 0.83 ATR (0.52) ATR
SCHEMBL17826204 0.80 ATR (0.56) ATRKDM4EALDH1A1HTT
SCHEMBL17826140 0.79 ATR (0.53) ATRPIM1PIM2KDM4EALDH1A1
SCHEMBL16420463 0.79 ATR (0.73) ATRPIM1PIM2KDM4EALDH1A1
SCHEMBL17826112 0.79 ATR (0.55) ATRPIM1PIM2HDAC6KDM4E
SCHEMBL17826117 0.77 ATR (0.57) ATRKDM4EALDH1A1HTT
SCHEMBL17826210 0.77 ATR (0.59) ATRKDM4EALDH1A1HTT
SCHEMBL17826123 0.77 ATR (0.57) ATRPIM1PIM2PIM3ALDH1A1

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
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