SCHEMBL3686404

SCHEMBL3686404

CCN(CCO)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(CCCl)CCOS(C)(=O)=O

nearest known ligand 0.42

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 2/20 0.42
MEN1 O00255 1/20 0.42
HPGD P15428 1/20 0.42
NPSR1 Q6W5P4 1/20 0.42
HTT P42858 3/20 0.36
HKDC1 Q2TB90 1/20 0.35
ALDH1A1 P00352 5/20 0.34
MAPT P10636 3/20 0.34
L3MBTL1 Q9Y468 1/20 0.34
TDP1 Q9NUW8 1/20 0.33
KDM4E B2RXH2 2/20 0.32
MAPK1 P28482 1/20 0.32
GAA P10253 1/20 0.32
THRB P10828 1/20 0.32
TP53 P04637 1/20 0.31
VCAM1 P19320 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
SCHEMBL3685725 0.94 KMT2A (0.41) KMT2AMEN1HPGDNPSR1HTT
SCHEMBL3688122 0.91 KMT2A (0.42) KMT2AMEN1HPGDNPSR1HTT
SCHEMBL3807653 0.90 KMT2A (0.51) KMT2AMEN1HPGDNPSR1HTT
SCHEMBL3686786 0.89 KMT2A (0.45) KMT2AMEN1HPGDNPSR1HTT
SCHEMBL3691099 0.88 KMT2A (0.42) KMT2AMEN1HPGDNPSR1HTT
SCHEMBL3685959 0.86 KMT2A (0.43) KMT2AMEN1HPGDNPSR1HTT
SCHEMBL3689656 0.85 KMT2A (0.40) KMT2AMEN1HPGDNPSR1HTT
SCHEMBL3690192 0.85 KMT2A (0.41) KMT2AMEN1HPGDNPSR1HTT
SCHEMBL13338203 0.85 KMT2A (0.43) KMT2AMEN1HPGDNPSR1HTT
SCHEMBL3690999 0.84 KMT2A (0.39) KMT2AMEN1HPGDNPSR1HTT

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
WO-2010044686-A1 AKR1C3 AS A BIOMARKER, METHODS OF SELECTING AND TREATING PATIENTS BASED UPON AN AKR1C3 PROFILE AND COMPOUNDS FOR USE THEREIN AUCKLAND UNISERVICES LIMITED (NZ) 2010-04-22 WO disclosed