SCHEMBL9870728

SCHEMBL9870728

CC(C)(C)CC(=O)Oc1nn(Cc2nc(-c3ccccc3C(F)(F)F)c[nH]2)c(=O)c2ncccc12

nearest known ligand 0.35

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
AKR1B1 P15121 7/20 0.35
KMO O15229 1/20 0.32
GSK3B P49841 2/20 0.32
PRKCB P05771 1/20 0.32
SLC40A1 Q9NP59 1/20 0.30
RORC P51449 1/20 0.30
S1PR1 P21453 1/20 0.30
S1PR3 Q99500 1/20 0.30
CDC7 O00311 1/20 0.30
MAP4K4 O95819 1/20 0.30
PIM1 P11309 1/20 0.30
PRKACA P17612 1/20 0.30
CDK2 P24941 1/20 0.30
HIPK2 Q9H2X6 1/20 0.30
MKNK2 Q9HBH9 1/20 0.30
IRAK4 Q9NWZ3 1/20 0.30
TACR1 P25103 1/20 0.30
SSTR4 P31391 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
SCHEMBL9872443 0.75 AKR1B1 (0.57) AKR1B1GSK3BPRKCB
SCHEMBL9870810 0.73 AKR1B1 (0.67) AKR1B1
SCHEMBL9870702 0.71 AKR1B1 (0.54) AKR1B1
SCHEMBL9870990 0.71 AKR1B1 (0.62) AKR1B1RORC
SCHEMBL9870079 0.70 AKR1B1 (0.36) AKR1B1
SCHEMBL9871583 0.69 AKR1B1 (0.61) AKR1B1
SCHEMBL9870468 0.67 AKR1B1 (0.50) AKR1B1
SCHEMBL9203801 0.67 AKR1B1 (0.61) AKR1B1KMO
SCHEMBL9870131 0.67 AKR1B1 (0.67) AKR1B1
SCHEMBL9872192 0.65 AKR1B1 (0.54) AKR1B1

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-4996204-A Antidiabetic agents PFIZER INC. (US) 1991-02-26 US disclosed