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Pyrene

Pyrene

SCHEMBL28162735

COC(=O)C(Cc1c[nH]cn1)NC=O.c1cc2ccc3cccc4ccc(c1)c2c34

nearest known ligand 0.34

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Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ SIRT2 Q8IXJ6 3/20 0.34
▸ PIN1 Q13526 1/20 0.34
▸ HDAC6 Q9UBN7 4/20 0.33
▸ HDAC1 Q13547 2/20 0.33
▸ PPARG P37231 2/20 0.32
▸ PPARD Q03181 2/20 0.32
▸ PPARA Q07869 2/20 0.32
▸ TSHR P16473 1/20 0.31
▸ ELANE P08246 2/20 0.31
▸ TAS1R3 Q7RTX0 1/20 0.31
▸ TAS1R1 Q7RTX1 1/20 0.31
▸ SCN9A Q15858 1/20 0.31
▸ NLRP3 Q96P20 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
SCHEMBL16310139 0.89 HDAC6 (0.34) PIN1HDAC6HDAC1TSHRNLRP3
Pyrene SCHEMBL28035477 0.87 PIN1 (0.35) PIN1
SCHEMBL16310135 0.80 NLRP3 (0.33) TSHRELANENLRP3
SCHEMBL29103272 0.76 HDAC6 (0.36) SIRT2HDAC6HDAC1NLRP3
SCHEMBL12765185 0.75 HDAC6 (0.36) SIRT2HDAC6HDAC1NLRP3
SCHEMBL2059164 0.75 HDAC6 (0.36) SIRT2HDAC6HDAC1NLRP3
SCHEMBL61919 0.75 CPB2 (0.32) —
SCHEMBL61920 0.75 CPB2 (0.32) —
Hydrochloric Acid SCHEMBL9876601 0.74 HDAC6 (0.35) SIRT2HDAC6HDAC1NLRP3
Hydrochloric Acid SCHEMBL3339175 0.74 HDAC6 (0.35) SIRT2HDAC6HDAC1NLRP3

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-105085404-B The pyrene compound of histidine methylester modification and its synthetic method and application 华南师范大学 2017-08-08 — — CN disclosed
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