SCHEMBL29198240

SCHEMBL29198240

COc1cc(NC(=O)C2CCC(Nc3cccc(N4CCC(NC(=O)OC(C)(C)C)C4)c3[N+](=O)[O-])CC2)ccc1C

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ MALT1 Q9UDY8 2/20 0.41
▸ MAPT P10636 4/20 0.40
▸ HTT P42858 4/20 0.40
▸ LMNA P02545 3/20 0.40
▸ ALDH1A1 P00352 2/20 0.40
▸ KDM4E B2RXH2 1/20 0.40
▸ HTR1A P08908 1/20 0.40
▸ HTR1D P28221 1/20 0.40
▸ HTR1B P28222 1/20 0.40
▸ HTR2C P28335 1/20 0.40
▸ APOBEC3G Q9HC16 1/20 0.39
▸ PIM1 P11309 1/20 0.38
▸ PIM3 Q86V86 1/20 0.38
▸ PIM2 Q9P1W9 1/20 0.38
▸ SUV39H2 Q9H5I1 6/20 0.36
▸ DRD2 P14416 2/20 0.36
▸ DRD3 P35462 1/20 0.36
▸ HPGD P15428 1/20 0.36
▸ POLB P06746 1/20 0.35
▸ SMN1; SMN2 Q16637 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
SCHEMBL29198309 0.96 MALT1 (0.42) MALT1MAPTHTTLMNAALDH1A1
SCHEMBL28512461 0.87 MAPT (0.49) MALT1MAPTHTTLMNAALDH1A1
SCHEMBL30870559 0.87 MAPT (0.49) MALT1MAPTHTTLMNAALDH1A1
SCHEMBL28905772 0.85 MCHR1 (0.42) MALT1MAPTHTTLMNAALDH1A1
SCHEMBL30870552 0.85 MCHR1 (0.42) MALT1MAPTHTTLMNAALDH1A1
SCHEMBL29198163 0.80 PTPN2 (0.43) MAPTHTTLMNAALDH1A1KDM4E
SCHEMBL30870626 0.78 POLB (0.45) MAPTHTTLMNAALDH1A1KDM4E
SCHEMBL28502106 0.78 POLB (0.45) MAPTHTTLMNAALDH1A1KDM4E
SCHEMBL22869446 0.78 HSD11B1 (0.45) MALT1LMNAALDH1A1HTR1AHTR1D
SCHEMBL31184543 0.78 POLB (0.50) MALT1MAPTHTTLMNAALDH1A1

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
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
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