SCHEMBL3692467

SCHEMBL3692467

CN(CCCCO)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(CCBr)CCOS(C)(=O)=O

nearest known ligand 0.43

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 3/20 0.43
MEN1 O00255 2/20 0.43
HPGD P15428 1/20 0.43
NPSR1 Q6W5P4 1/20 0.43
HKDC1 Q2TB90 1/20 0.35
HTT P42858 1/20 0.34
ALDH1A1 P00352 1/20 0.32
TDP1 Q9NUW8 1/20 0.31

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
SCHEMBL3691003 0.99 KMT2A (0.42) KMT2AMEN1HPGDNPSR1HKDC1
SCHEMBL3688111 0.94 KMT2A (0.45) KMT2AMEN1HPGDNPSR1HKDC1
SCHEMBL3689656 0.91 KMT2A (0.40) KMT2AMEN1HPGDNPSR1HKDC1
SCHEMBL3685959 0.91 KMT2A (0.43) KMT2AMEN1HPGDNPSR1HKDC1
SCHEMBL3690999 0.91 KMT2A (0.39) KMT2AMEN1HPGDNPSR1HKDC1
SCHEMBL3694243 0.86 KMT2A (0.42) KMT2AMEN1HPGDNPSR1HKDC1
SCHEMBL3688122 0.86 KMT2A (0.42) KMT2AMEN1HPGDNPSR1HKDC1
SCHEMBL3691170 0.86 KMT2A (0.53) KMT2AMEN1HPGDNPSR1HKDC1
SCHEMBL3692466 0.86 MEN1 (0.36) KMT2AMEN1HPGDNPSR1HKDC1
SCHEMBL3690192 0.86 KMT2A (0.41) KMT2AMEN1HPGDNPSR1HKDC1

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