SCHEMBL29380803

SCHEMBL29380803

CC(C)C[C@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O

nearest known ligand 0.71

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ HDAC4 P56524 11/20 0.61
▸ OXTR P30559 1/20 0.55
▸ HDAC1 Q13547 8/20 0.55
▸ HDAC6 Q9UBN7 5/20 0.55
▸ HDAC3 O15379 4/20 0.55
▸ HDAC7 Q8WUI4 4/20 0.55
▸ HDAC2 Q92769 4/20 0.55
▸ HDAC10 Q969S8 4/20 0.55
▸ HDAC11 Q96DB2 4/20 0.55
▸ HDAC8 Q9BY41 4/20 0.55
▸ HDAC9 Q9UKV0 4/20 0.55
▸ HDAC5 Q9UQL6 4/20 0.55
▸ ITGB3 P05106 1/20 0.52
▸ ITGB1 P05556 1/20 0.52
▸ ITGAV P06756 1/20 0.52
▸ ITGA5 P08648 1/20 0.52
▸ ITGB5 P18084 1/20 0.52
▸ GHSR Q92847 2/20 0.51

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
Gramicidin S SCHEMBL15308375 1.00 HDAC4 (0.61) HDAC4OXTRHDAC1HDAC6HDAC3
Gramicidin S SCHEMBL135010 1.00 HDAC4 (0.61) HDAC4OXTRHDAC1HDAC6HDAC3
Gramicidin S SCHEMBL29689215 0.99 HDAC4 (0.60) HDAC4OXTRHDAC1HDAC6HDAC3
Gratisin SCHEMBL29885076 0.95 HDAC4 (0.58) HDAC4OXTRHDAC1HDAC6HDAC3
SCHEMBL22326373 0.94 HDAC4 (0.57) HDAC4OXTRHDAC1HDAC6HDAC3
SCHEMBL29884582 0.92 HDAC4 (0.60) HDAC4HDAC1HDAC6HDAC3HDAC7
SCHEMBL21164406 0.91 HDAC4 (0.54) HDAC4OXTRHDAC1HDAC6HDAC3
SCHEMBL21164405 0.91 OXTR (0.54) HDAC4OXTRHDAC1HDAC6HDAC3
SCHEMBL22292162 0.91 HDAC4 (0.54) HDAC4OXTRHDAC1HDAC6HDAC3
SCHEMBL22326366 0.91 HDAC4 (0.54) HDAC4OXTRHDAC1HDAC6HDAC3

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
EP-4243805-A1 COMBINATION THERAPIES FOR TREATING CORONAVIRUS INFECTION Gbiotech S.À.R.L. (CH) 2023-09-20 — — EP disclosed
WO-2022029334-A1 COMBINATION THERAPIES FOR TREATING CORONAVIRUS INFECTION GBIOTECH S.À.R.L. (CH) 2022-02-10 — — WO disclosed
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