SCHEMBL28628857

SCHEMBL28628857

CC(N)C(=O)OC(C)(C)C.CC(N)C(=O)OCc1ccccc1

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
POLB P06746 1/20 0.49
ALDH1A1 P00352 3/20 0.49
LTA4H P09960 2/20 0.48
SYK P43405 1/20 0.48
CYP3A4 P08684 2/20 0.47
CYP1A2 P05177 1/20 0.47
CYP2D6 P10635 1/20 0.47
CYP2C9 P11712 1/20 0.47
NFKB1 P19838 1/20 0.47
CYP2C19 P33261 1/20 0.47
LMNA P02545 1/20 0.46
PMP22 Q01453 1/20 0.46
NLRP3 Q96P20 1/20 0.46
SLC15A1 P46059 1/20 0.45
MAPK1 P28482 1/20 0.44
L3MBTL1 Q9Y468 1/20 0.44
SLC6A2 P23975 1/20 0.44
SLC6A3 Q01959 1/20 0.44
KMT2A Q03164 1/20 0.44
TDP1 Q9NUW8 1/20 0.44

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
SCHEMBL728752 0.89 ALDH1A1 (0.60) ALDH1A1LTA4HCYP1A2CYP2D6CYP2C9
SCHEMBL2135198 0.89 ALDH1A1 (0.60) ALDH1A1LTA4HCYP1A2CYP2D6CYP2C9
SCHEMBL313062 0.89 ALDH1A1 (0.60) ALDH1A1LTA4HCYP1A2CYP2D6CYP2C9
Hydrochloric Acid SCHEMBL2135194 0.87 ALDH1A1 (0.58) ALDH1A1LTA4HCYP1A2CYP2D6CYP2C9
Benzene SCHEMBL28241584 0.87 ALDH1A1 (0.58) ALDH1A1LTA4HCYP1A2CYP2D6CYP2C9
Hydrochloric Acid SCHEMBL629929 0.87 ALDH1A1 (0.58) ALDH1A1LTA4HCYP1A2CYP2D6CYP2C9
Hydrochloric Acid SCHEMBL16991480 0.87 ALDH1A1 (0.58) ALDH1A1LTA4HCYP1A2CYP2D6CYP2C9
Hydrochloric Acid SCHEMBL1764407 0.87 ALDH1A1 (0.58) ALDH1A1LTA4HCYP1A2CYP2D6CYP2C9
SCHEMBL6016841 0.86 ALDH1A1 (0.50) POLBALDH1A1LTA4HSYKCYP1A2
SCHEMBL6016194 0.86 ALDH1A1 (0.50) POLBALDH1A1LTA4HSYKCYP1A2

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-113242851-A Compositions and methods for determining the presence of activated leukocytes using electrochemical assays 帕维兹外科革新有限责任公司 2021-08-10 CN disclosed