SCHEMBL25208776

SCHEMBL25208776

O=C(O)N1C[C@@H]2C[C@H]1CN2c1ccc([N+](=O)[O-])c(C2CC2)c1

nearest known ligand 0.35

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
▸ AKR1C3 P42330 1/20 0.35
▸ CHRNB2 P17787 1/20 0.34
▸ CHRNA4 P43681 1/20 0.34
▸ MAPT P10636 4/20 0.34
▸ RORC P51449 2/20 0.33
▸ GAA P10253 1/20 0.32
▸ HSP90AA1 P07900 1/20 0.32
▸ FAAH O00519 1/20 0.32
▸ ALDH1A1 P00352 1/20 0.31
▸ MAPK1 P28482 1/20 0.31
▸ CCR2 P41597 1/20 0.31
▸ CASP6 P55212 1/20 0.31
▸ SLC18A3 Q16572 1/20 0.31
▸ TDP1 Q9NUW8 2/20 0.31
▸ POLB P06746 1/20 0.31
▸ L3MBTL1 Q9Y468 1/20 0.31

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
SCHEMBL30411352 0.84 HSD11B1 (0.45) MAPTALDH1A1CCR2
SCHEMBL26629228 0.84 AKR1C3 (0.37) AKR1C3CHRNB2CHRNA4MAPTRORC
SCHEMBL25229491 0.84 AKR1C3 (0.37) AKR1C3CHRNB2CHRNA4MAPTRORC
SCHEMBL26677915 0.82 MAPT (0.38) MAPTALDH1A1MAPK1TDP1L3MBTL1
SCHEMBL22652110 0.82 MAPT (0.38) MAPTALDH1A1MAPK1TDP1L3MBTL1
Bicarbonate SCHEMBL30412048 0.82 HSD11B1 (0.43) MAPTALDH1A1CCR2
SCHEMBL25236239 0.81 AKR1C3 (0.38) AKR1C3RORCFAAHCCR2
SCHEMBL25241300 0.81 AKR1C3 (0.38) AKR1C3RORCFAAHCCR2
SCHEMBL25215803 0.81 CHRNB2 (0.35) AKR1C3CHRNB2CHRNA4MAPTRORC
SCHEMBL26629221 0.81 CHRNB2 (0.35) AKR1C3CHRNB2CHRNA4MAPTRORC

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 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2023215494-A1 THIOPHENE ULK1/2 INHIBITORS AND THEIR USE THEREOF ERASCA, INC. (US) 2023-11-09 — — WO disclosed
WO-2023087027-A1 THIOPHENE ULK1/2 INHIBITORS AND THEIR USE THEREOF ERASCA, INC. (US) 2023-05-19 — — WO disclosed
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