SCHEMBL28872431

SCHEMBL28872431

CSc1ncc(C#CCCCC(=O)N[C@@H](CCCCOC(=O)NC(C)(C)C)C(=O)Nc2ccc(CO)cc2)cn1

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ NMT2 O60551 1/20 0.34
▸ NMT1 P30419 1/20 0.34
▸ HDAC4 P56524 12/20 0.33
▸ MEF2D Q14814 10/20 0.33
▸ HDAC1 Q13547 5/20 0.33
▸ ALDH1A1 P00352 1/20 0.32
▸ CYP1A2 P05177 1/20 0.32
▸ CYP3A4 P08684 1/20 0.32
▸ MAPT P10636 1/20 0.32
▸ CYP2C9 P11712 1/20 0.32
▸ TSHR P16473 1/20 0.32
▸ CYP2C19 P33261 1/20 0.32
▸ HDAC2 Q92769 2/20 0.31
▸ HDAC3 O15379 1/20 0.31
▸ HDAC7 Q8WUI4 1/20 0.31
▸ HDAC10 Q969S8 1/20 0.31
▸ HDAC11 Q96DB2 1/20 0.31
▸ HDAC8 Q9BY41 1/20 0.31
▸ HDAC6 Q9UBN7 1/20 0.31
▸ HDAC9 Q9UKV0 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
SCHEMBL26109645 0.90 NMT2 (0.35) NMT2NMT1HDAC4MEF2DHDAC1
SCHEMBL26109642 0.90 NMT2 (0.35) NMT2NMT1HDAC4MEF2DHDAC1
SCHEMBL26528591 0.86 CA1 (0.42) NMT2NMT1HDAC4HDAC1MAPT
SCHEMBL26111054 0.84 NMT2 (0.37) NMT2NMT1ALDH1A1CYP1A2CYP3A4
SCHEMBL26111048 0.84 NMT2 (0.37) NMT2NMT1ALDH1A1CYP1A2CYP3A4
SCHEMBL24642424 0.75 CYP1A2 (0.49) HDAC4HDAC1ALDH1A1CYP1A2CYP3A4
SCHEMBL25363954 0.75 SIRT1 (0.34) NMT2NMT1
SCHEMBL25046493 0.73 HDAC3 (0.34) NMT2NMT1HDAC4HDAC1ALDH1A1
SCHEMBL25363958 0.73 SIRT1 (0.37) HDAC4MEF2DHDAC1
SCHEMBL22561435 0.71 — —

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-115279417-A Bioactive substance conjugate and preparation method and application thereof 苏州宜联生物医药有限公司 2022-11-01 — — CN disclosed
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