SCHEMBL21594797

SCHEMBL21594797

CC(CC(=O)O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C

nearest known ligand 0.65

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ MEN1 O00255 5/20 0.65
▸ KMT2A Q03164 5/20 0.65
▸ CYP2C19 P33261 2/20 0.65
▸ RECQL P46063 1/20 0.65
▸ CYP1A2 P05177 4/20 0.59
▸ HRH1 P35367 1/20 0.59
▸ MAPT P10636 4/20 0.56
▸ SLC25A20 O43772 3/20 0.56
▸ TP53 P04637 3/20 0.56
▸ TSHR P16473 3/20 0.56
▸ CYP2D6 P10635 2/20 0.56
▸ CYP2C9 P11712 2/20 0.56
▸ HIF1A Q16665 2/20 0.56
▸ SLC6A5 Q9Y345 2/20 0.56
▸ KDM4E B2RXH2 1/20 0.56
▸ CYP3A4 P08684 1/20 0.56
▸ NFKB1 P19838 1/20 0.56
▸ THPO P40225 1/20 0.56
▸ HSD17B10 Q99714 1/20 0.56
▸ LMNA P02545 4/20 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
SCHEMBL19655965 1.00 MEN1 (0.65) MEN1KMT2ACYP2C19RECQLCYP1A2
SCHEMBL21631711 0.94 MEN1 (0.60) MEN1KMT2ACYP2C19RECQLCYP1A2
SCHEMBL29137661 0.94 MEN1 (0.60) MEN1KMT2ACYP2C19RECQLCYP1A2
SCHEMBL16238330 0.94 MEN1 (0.73) MEN1KMT2ACYP2C19RECQLCYP1A2
SCHEMBL28290850 0.91 LMNA (0.62) MEN1KMT2ACYP2C19RECQLCYP1A2
SCHEMBL232380 0.88 MEN1 (0.69) MEN1KMT2ACYP2C19RECQLCYP1A2
SCHEMBL19651149 0.86 LMNA (0.57) MEN1KMT2ACYP2C19RECQLCYP1A2
SCHEMBL464880 0.84 MEN1 (0.73) MEN1KMT2ACYP2C19RECQLCYP1A2
SCHEMBL232682 0.84 MEN1 (0.73) MEN1KMT2ACYP2C19RECQLCYP1A2
SCHEMBL28369484 0.84 MEN1 (0.68) MEN1KMT2ACYP2C19RECQLCYP1A2

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-118311182-B Plasma metabolite characteristics and kit for predicting spontaneous premature birth 天津市中心妇产科医院 2024-12-27 — — CN disclosed
CN-118311182-A Plasma metabolite characteristics and kit for predicting spontaneous premature birth 优智嘉(天津)生物科技有限公司 2024-07-09 — — CN disclosed
US-20190391092-A1 METABOLIC PROFILING WITH MAGNETIC RESONANCE MASS SPECTROMETRY (MRMS) Oregon Institute of Science and Medicine 2019-12-26 — — US disclosed
Send feedback