SCHEMBL8501827

SCHEMBL8501827

N=C(CCC(=O)OC(=O)c1ccc(C=O)cc1)OC(=O)c1ccc(C=O)cc1.NNC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34

nearest known ligand 0.42

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 1/20 0.42
KMT2A Q03164 1/20 0.42
ITPR1 Q14643 1/20 0.35
MTNR1A P48039 1/20 0.32
CYP1A2 P05177 1/20 0.32
CYP3A4 P08684 1/20 0.32
CYP2D6 P10635 1/20 0.32
CYP2C9 P11712 1/20 0.32
CYP2C19 P33261 1/20 0.32
HIF1A Q16665 1/20 0.32
NPY1R P25929 1/20 0.31
ALDH1A1 P00352 1/20 0.31
F10 P00742 1/20 0.30

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
SCHEMBL8501830 0.79 MEN1 (0.42) MEN1KMT2AITPR1MTNR1ACYP1A2
SCHEMBL388102 0.78 KMT2A (0.60) MEN1KMT2AITPR1MTNR1ACYP1A2
SCHEMBL29369373 0.77 KMT2A (0.68) MEN1KMT2AITPR1MTNR1ACYP1A2
SCHEMBL1714410 0.77 KMT2A (0.68) MEN1KMT2AITPR1MTNR1ACYP1A2
SCHEMBL3491061 0.75 KMT2A (0.56) MEN1KMT2AITPR1MTNR1ACYP1A2
Methyl Alcohol SCHEMBL28963160 0.74 KMT2A (0.65) MEN1KMT2AITPR1MTNR1ACYP1A2
SCHEMBL43876 0.74 ALDH1A1 (0.49) KMT2AALDH1A1
SCHEMBL18530060 0.73 ALDH1A1 (0.47) KMT2AALDH1A1
SCHEMBL1800191 0.71 KMT2A (0.61) MEN1KMT2AITPR1MTNR1ACYP1A2
SCHEMBL28984382 0.67 MEN1 (0.51) MEN1KMT2AITPR1MTNR1ACYP1A2

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-0938675-A1 ANALYSIS OF CARBOHYDRATES AMERSHAM INTERNATIONAL plc (GB) 1999-09-01 EP disclosed
WO-1998015829-A1 ANALYSIS OF CARBOHYDRATES AMERSHAM INTERNATIONAL PLC (GB) 1998-04-16 WO disclosed