SCHEMBL13875544

SCHEMBL13875544

C=CC(/C=C/c1ccc(N2CCC(O)CC2)cc1)=C\C=N\CC(=O)NCCSSCCNC(=O)C[n+]1ccc(/C=C/c2ccc(N3CCC(O)CC3)cc2)cc1

nearest known ligand 0.30

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
▸ HDAC3 O15379 1/20 0.30
▸ HDAC4 P56524 1/20 0.30
▸ HDAC1 Q13547 1/20 0.30
▸ HDAC7 Q8WUI4 1/20 0.30
▸ HDAC2 Q92769 1/20 0.30
▸ HDAC10 Q969S8 1/20 0.30
▸ HDAC11 Q96DB2 1/20 0.30
▸ HDAC8 Q9BY41 1/20 0.30
▸ HDAC6 Q9UBN7 1/20 0.30
▸ HDAC9 Q9UKV0 1/20 0.30
▸ HDAC5 Q9UQL6 1/20 0.30

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
SCHEMBL19649076 0.97 HDAC3 (0.33) HDAC3HDAC4HDAC1HDAC7HDAC2
SCHEMBL13799703 0.95 — —
SCHEMBL13695043 0.93 PTGS2 (0.36) HDAC3HDAC4HDAC1HDAC7HDAC2
SCHEMBL19649248 0.92 — —
SCHEMBL13327498 0.85 HDAC3 (0.34) HDAC3HDAC4HDAC1HDAC7HDAC2
SCHEMBL18774335 0.83 KDM4A (0.35) HDAC3HDAC4HDAC1HDAC7HDAC2
SCHEMBL18774302 0.83 HDAC3 (0.34) HDAC3HDAC4HDAC1HDAC7HDAC2
SCHEMBL18774378 0.82 — —
SCHEMBL21005635 0.82 MMP2 (0.30) —
SCHEMBL18774339 0.82 MMP2 (0.30) —

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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2651374-B1 PROCESS FOR DYEING KERATIN FIBRES USING A DIRECT DYE BEARING A DISULFIDE/THIOL/PROTECTED THIOL FUNCTION AND WATER VAPOUR L'ORÉAL (FR) 2018-02-28 — — EP disclosed
EP-2677996-B1 COMPOSITION FOR DYEING KERATINOUS FIBRES COMPRISING A DIRECT DYE HAVING A DISULPHIDE/THIOL FUNCTIONAL GROUP, A THICKENING POLYMER, AN ETHOXYLATED FATTY ALCOHOL AND/OR A NONIONIC SURFACTANT, AN ALKALINE AGENT AND A REDUCING AGENT L'ORÉAL (FR) 2017-11-29 — — EP disclosed
EP-2053094-A2 Composition for dyeing keratinous fibres comprising at least one direct dye with disulphur/thiol function and at least one polymer with thiol function and method using the composition L'Oréal (FR) 2009-04-29 — — EP disclosed
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