SCHEMBL28502104

SCHEMBL28502104

COc1cc(NC(=O)C2CCC(Nc3cccc(OCCC(C)C)c3[N+](=O)[O-])CC2)ccc1C

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ POLB P06746 3/20 0.40
▸ ALOX15 P16050 1/20 0.38
▸ MAPT P10636 5/20 0.37
▸ ALDH1A1 P00352 3/20 0.37
▸ GNRHR P30968 2/20 0.37
▸ MTNR1A P48039 1/20 0.36
▸ MTNR1B P49286 1/20 0.36
▸ KDM4E B2RXH2 1/20 0.36
▸ LMNA P02545 1/20 0.36
▸ HTT P42858 1/20 0.36
▸ GAA P10253 1/20 0.36
▸ ALOX12 P18054 1/20 0.36
▸ NLRP3 Q96P20 1/20 0.36
▸ GRM4 Q14833 1/20 0.36
▸ KMT2A Q03164 1/20 0.36
▸ EGFR P00533 1/20 0.36
▸ ROS1 P08922 1/20 0.36
▸ ALK Q9UM73 1/20 0.36
▸ C5 P01031 1/20 0.35
▸ APOBEC3G Q9HC16 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
SCHEMBL30870613 1.00 POLB (0.40) POLBALOX15MAPTALDH1A1GNRHR
SCHEMBL28508892 0.89 POLB (0.40) POLBMAPTALDH1A1MTNR1AMTNR1B
SCHEMBL30870543 0.89 POLB (0.40) POLBMAPTALDH1A1MTNR1AMTNR1B
SCHEMBL28507962 0.88 POLB (0.39) POLBMAPTALDH1A1MTNR1AMTNR1B
SCHEMBL30870585 0.88 POLB (0.39) POLBMAPTALDH1A1MTNR1AMTNR1B
SCHEMBL28498691 0.87 POLB (0.46) POLBMAPTALDH1A1LMNAHTT
SCHEMBL30870537 0.87 POLB (0.46) POLBMAPTALDH1A1LMNAHTT
SCHEMBL28502106 0.83 POLB (0.45) POLBMAPTALDH1A1MTNR1AMTNR1B
SCHEMBL30870626 0.83 POLB (0.45) POLBMAPTALDH1A1MTNR1AMTNR1B
SCHEMBL30870533 0.83 POLB (0.44) POLBMAPTALDH1A1MTNR1AMTNR1B

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
CN-112074511-B Substituted benzodiazoles and their use in therapy 托马斯·黑勒戴药物研究基金会 2024-04-26 — — CN disclosed
CN-112074511-A Substituted benzodiazoles and their use in therapy 托马斯·黑勒戴药物研究基金会 2020-12-11 — — CN disclosed
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