SCHEMBL11832333

SCHEMBL11832333

CSc1nc(N2CCN(C(=O)c3ccncc3)CC2)nc(N2CC[S+]([O-])CC2)c1[N+](=O)[O-]

nearest known ligand 0.42

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ GBA1 P04062 4/20 0.42
▸ KHK P50053 1/20 0.39
▸ SMN1; SMN2 Q16637 4/20 0.37
▸ ALDH1A1 P00352 3/20 0.37
▸ GAA P10253 1/20 0.37
▸ CYP1A2 P05177 1/20 0.37
▸ CYP3A4 P08684 1/20 0.37
▸ MAPT P10636 1/20 0.37
▸ CYP2C9 P11712 1/20 0.37
▸ CYP2C19 P33261 1/20 0.37
▸ AKR1C3 P42330 1/20 0.36
▸ LMNA P02545 1/20 0.36
▸ TSHR P16473 1/20 0.36
▸ L3MBTL1 Q9Y468 1/20 0.36
▸ HSD17B10 Q99714 1/20 0.36
▸ KDM4E B2RXH2 1/20 0.36
▸ KMT2A Q03164 1/20 0.36
▸ SLC6A7 Q99884 1/20 0.36
▸ CFTR P13569 1/20 0.35

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
SCHEMBL11821761 0.90 KMT2A (0.48) KHKSMN1; SMN2ALDH1A1MAPTKDM4E
SCHEMBL11828685 0.88 MAPT (0.49) GBA1SMN1; SMN2ALDH1A1GAACYP1A2
SCHEMBL11828038 0.84 ALDH1A1 (0.37) ALDH1A1CYP1A2CYP3A4MAPTCYP2C9
SCHEMBL11825837 0.84 ALDH1A1 (0.36) ALDH1A1CYP1A2CYP3A4MAPTCYP2C9
SCHEMBL11833159 0.83 ALDH1A1 (0.36) ALDH1A1CYP1A2CYP3A4MAPTCYP2C9
SCHEMBL11823447 0.81 GAA (0.37) ALDH1A1GAACYP1A2CYP3A4MAPT
SCHEMBL11822386 0.81 MAPT (0.42) SMN1; SMN2ALDH1A1CYP1A2CYP3A4MAPT
SCHEMBL11819383 0.78 MAPT (0.39) ALDH1A1CYP1A2CYP3A4MAPTCYP2C9
SCHEMBL11823027 0.78 ALDH1A1 (0.50) SMN1; SMN2ALDH1A1CYP1A2CYP3A4MAPT
SCHEMBL11825922 0.78 ALDH1A1 (0.40) SMN1; SMN2ALDH1A1CYP1A2CYP3A4MAPT

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-3975384-A ANTITHROMBOTICS BOEHRINGER INGELHEIM GMBH (DT) 1976-08-17 — — US disclosed
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