SCHEMBL28481411

SCHEMBL28481411

COC(=O)[C@@H](C)NC(=O)/C=C/c1ccc(C(F)(F)F)cc1

nearest known ligand 0.72

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ NOS3 P29474 7/20 0.72
▸ NOS1 P29475 7/20 0.72
▸ NOS2 P35228 7/20 0.72
▸ HDAC3 O15379 1/20 0.60
▸ ADAM17 P78536 1/20 0.60
▸ HDAC1 Q13547 1/20 0.60
▸ HDAC2 Q92769 1/20 0.60
▸ HDAC10 Q969S8 1/20 0.60
▸ HDAC11 Q96DB2 1/20 0.60
▸ HDAC8 Q9BY41 1/20 0.60
▸ HDAC6 Q9UBN7 1/20 0.60
▸ HDAC5 Q9UQL6 1/20 0.60
▸ SMN1; SMN2 Q16637 1/20 0.54
▸ CYP1A2 P05177 1/20 0.53
▸ MAOB P27338 2/20 0.51
▸ UTS2R Q9UKP6 2/20 0.50
▸ CYP1A1 P04798 1/20 0.50
▸ CYP1B1 Q16678 1/20 0.50
▸ TAS1R3 Q7RTX0 1/20 0.49
▸ TAS1R1 Q7RTX1 1/20 0.49

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
SCHEMBL28481413 1.00 NOS3 (0.72) NOS3NOS1NOS2HDAC3ADAM17
SCHEMBL28490264 0.86 SMN1; SMN2 (0.64) NOS3NOS1NOS2HDAC3ADAM17
SCHEMBL28490266 0.86 SMN1; SMN2 (0.64) NOS3NOS1NOS2HDAC3ADAM17
SCHEMBL28902465 0.85 NOS2 (0.70) NOS3NOS1NOS2SMN1; SMN2TAS1R3
SCHEMBL28489858 0.85 NOS2 (0.70) NOS3NOS1NOS2SMN1; SMN2TAS1R3
SCHEMBL28479289 0.83 SMN1; SMN2 (0.59) NOS3NOS1NOS2SMN1; SMN2UTS2R
SCHEMBL28479291 0.83 SMN1; SMN2 (0.59) NOS3NOS1NOS2SMN1; SMN2UTS2R
SCHEMBL25497554 0.82 SMN1; SMN2 (0.79) HDAC3HDAC1HDAC2HDAC10HDAC11
SCHEMBL28486682 0.82 SMN1; SMN2 (0.79) HDAC3HDAC1HDAC2HDAC10HDAC11
SCHEMBL28486683 0.82 SMN1; SMN2 (0.79) HDAC3HDAC1HDAC2HDAC10HDAC11

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
CN-111807983-A Cinnamic acid derivative and preparation method thereof 五邑大学 2020-10-23 — — CN claimed
CN-111807983-B Cinnamic acid derivative and preparation method thereof 五邑大学 2022-11-01 — — CN disclosed
CN-111807983-A Cinnamic acid derivative and preparation method thereof 五邑大学 2020-10-23 — — CN disclosed
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