Sugi Predict

Sugi Predict / Compounds / SCHEMBL3048647

SCHEMBL3048647

SCHEMBL3048647

COc1cc(-c2cc3cc(CN4CCOCC4)ccc3[nH]2)c2c(c1OS(C)(=O)=O)CNC2=O

nearest known ligand 0.46

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ CHEK1 O14757 14/20 0.46
▸ AURKA O14965 2/20 0.45
▸ KDR P35968 2/20 0.45
▸ CDK7 P50613 6/20 0.42
▸ HTT P42858 1/20 0.38
▸ PARP1 P09874 1/20 0.37
▸ ACHE P22303 1/20 0.37

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
Hydrochloric Acid SCHEMBL3039411 0.99 CHEK1 (0.45) CHEK1AURKAKDRCDK7HTT
SCHEMBL3033944 0.93 CHEK1 (0.50) CHEK1AURKAKDRCDK7
Hydrochloric Acid SCHEMBL3047303 0.92 CHEK1 (0.47) CHEK1AURKAKDRCDK7
SCHEMBL3048086 0.92 CHEK1 (0.51) CHEK1AURKAKDRCDK7
Hydrochloric Acid SCHEMBL3043818 0.91 CHEK1 (0.51) CHEK1AURKAKDRCDK7
SCHEMBL3151512 0.91 CHEK1 (0.43) CHEK1AURKAKDRCDK7
Hydrochloric Acid SCHEMBL3158721 0.91 CHEK1 (0.43) CHEK1AURKAKDR
Hydrochloric Acid SCHEMBL3156819 0.91 CHEK1 (0.43) CHEK1AURKAKDRCDK7
Hydrochloric Acid SCHEMBL3142914 0.89 CHEK1 (0.43) CHEK1AURKAKDRCDK7
Hydrochloric Acid SCHEMBL3050599 0.89 CHEK1 (0.41) CHEK1AURKAKDRCDK7

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-7745641-B2 Nitrogen-containing heterocyclic compound KYOWA HAKKO KIRIN CO., LTD. (JP) 2010-06-29 — — US claimed