SCHEMBL28835858

SCHEMBL28835858

CCN(CC)CCSc1cc([N+](=O)[O-])ccc1C(=O)O

nearest known ligand 0.52

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
TP53 P04637 1/20 0.52
HTT P42858 1/20 0.52
ALDH1A1 P00352 6/20 0.47
KMT2A Q03164 3/20 0.47
CYP3A4 P08684 2/20 0.47
MEN1 O00255 2/20 0.47
CYP1A2 P05177 2/20 0.47
CYP2C9 P11712 2/20 0.47
CYP2C19 P33261 2/20 0.47
POLB P06746 1/20 0.47
SMN1; SMN2 Q16637 1/20 0.47
HDAC6 Q9UBN7 1/20 0.47
ALOX15 P16050 1/20 0.46
TDP1 Q9NUW8 1/20 0.46
MAPT P10636 3/20 0.45
ATM Q13315 1/20 0.43
L3MBTL1 Q9Y468 1/20 0.43
RAB9A P51151 1/20 0.43
CYP2D6 P10635 1/20 0.40

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
SCHEMBL30309481 0.83 ALDH1A1 (0.54) TP53HTTALDH1A1KMT2ACYP3A4
SCHEMBL2728411 0.75 ALDH1A1 (0.58) TP53HTTALDH1A1KMT2ACYP3A4
SCHEMBL28835860 0.75 TP53 (0.52) TP53HTTALDH1A1KMT2ACYP3A4
SCHEMBL5240597 0.75 ALDH1A1 (0.62) TP53HTTALDH1A1KMT2ACYP3A4
SCHEMBL1735465 0.74 ATM (0.52) ALDH1A1KMT2ACYP3A4MEN1CYP1A2
SCHEMBL19551971 0.74 MEN1 (0.81) ALDH1A1KMT2ACYP3A4MEN1CYP1A2
SCHEMBL19969740 0.73 ALDH1A1 (0.60) TP53HTTALDH1A1KMT2ACYP3A4
SCHEMBL28871760 0.72 HTT (0.62) TP53HTTALDH1A1KMT2ACYP3A4
SCHEMBL11820871 0.72 ALDH1A1 (0.69) TP53HTTALDH1A1KMT2ACYP3A4
SCHEMBL28168037 0.72 HTT (0.57) TP53HTTALDH1A1KMT2ACYP3A4

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-109384698-B Preparation method of diterpene antibiotic for livestock and poultry 保定加合精细化工有限公司 2022-07-08 CN disclosed