SCHEMBL11830726

SCHEMBL11830726

CC(=O)SC(C(=O)O)c1ccc(-c2ccccc2[N+](=O)[O-])cc1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 3/20 0.53
▸ TDP1 Q9NUW8 1/20 0.53
▸ ADAMTS4 O75173 1/20 0.50
▸ CYP1A2 P05177 2/20 0.42
▸ ACHE P22303 1/20 0.39
▸ MEN1 O00255 4/20 0.39
▸ KMT2A Q03164 4/20 0.39
▸ MAPT P10636 3/20 0.39
▸ CYP2D6 P10635 1/20 0.39
▸ CYP2C9 P11712 1/20 0.39
▸ CYP2C19 P33261 1/20 0.39
▸ NPSR1 Q6W5P4 1/20 0.39
▸ PTGS2 P35354 1/20 0.38
▸ TSHR P16473 1/20 0.37
▸ LMNA P02545 1/20 0.37
▸ HRH2 P25021 1/20 0.36
▸ HRH1 P35367 1/20 0.36
▸ KDM4E B2RXH2 1/20 0.36
▸ PRMT5 O14744 1/20 0.36
▸ GAA P10253 1/20 0.36

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
SCHEMBL11842979 0.84 ALDH1A1 (0.47) ALDH1A1TDP1ADAMTS4CYP1A2MEN1
SCHEMBL11672909 0.82 ALDH1A1 (0.60) ALDH1A1TDP1ADAMTS4CYP1A2ACHE
SCHEMBL11845899 0.80 PPARG (0.45) ALDH1A1MEN1KMT2APTGS2TSHR
SCHEMBL11851792 0.80 PTGS2 (0.42) ALDH1A1CYP1A2MEN1KMT2AMAPT
SCHEMBL11834426 0.80 HPGD (0.46) ALDH1A1ADAMTS4CYP1A2MEN1KMT2A
SCHEMBL11833272 0.79 ALDH1A1 (0.44) ALDH1A1ADAMTS4CYP1A2MEN1KMT2A
SCHEMBL11842923 0.79 PTGS1 (0.47) ALDH1A1CYP1A2MEN1KMT2AMAPT
SCHEMBL11840116 0.79 CYP2A6 (0.44) TDP1MEN1KMT2ACYP2C19PTGS2
SCHEMBL11845939 0.79 ALDH1A1 (0.44) ALDH1A1TDP1CYP1A2MEN1KMT2A
SCHEMBL11844932 0.79 LTB4R2 (0.46) MEN1KMT2APTGS2

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-3941821-A ANTIINFLAMMATORY, ANALGESICS, ANTIPYRETICS WILLIAM H. RORER, INC. (US) 1976-03-02 — — US disclosed
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