SCHEMBL3685958

SCHEMBL3685958

CS(=O)(=O)OCCN(CCCl)c1c(C(=O)NCCCCCO)cc([N+](=O)[O-])cc1[N+](=O)[O-]

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 2/20 0.36
KMT2A Q03164 2/20 0.36
HPGD P15428 1/20 0.36
NPSR1 Q6W5P4 1/20 0.36
TMEM97 Q5BJF2 1/20 0.34
SIGMAR1 Q99720 1/20 0.34
ALDH1A1 P00352 3/20 0.34
PRMT5 O14744 1/20 0.33
WDR77 Q9BQA1 1/20 0.33
MAPT P10636 3/20 0.33
NPC1 O15118 2/20 0.33
SMN1; SMN2 Q16637 1/20 0.33
RAB9A P51151 1/20 0.33
THRA P10827 1/20 0.32
THRB P10828 1/20 0.32
APP P05067 2/20 0.32
CA12 O43570 1/20 0.32
CA1 P00915 1/20 0.32
CA2 P00918 1/20 0.32
CA3 P07451 1/20 0.32

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
SCHEMBL3421005 0.93 KMT2A (0.38) MEN1KMT2AHPGDNPSR1TMEM97
SCHEMBL3579943 0.92 KMT2A (0.40) MEN1KMT2AHPGDNPSR1TMEM97
SCHEMBL3692466 0.92 MEN1 (0.36) MEN1KMT2AHPGDNPSR1TMEM97
SCHEMBL13338188 0.90 KMT2A (0.38) MEN1KMT2AHPGDNPSR1MAPT
SCHEMBL3582294 0.89 KMT2A (0.41) MEN1KMT2AHPGDNPSR1TMEM97
SCHEMBL3579178 0.89 KMT2A (0.41) MEN1KMT2AHPGDNPSR1TMEM97
SCHEMBL366030 0.88 KMT2A (0.41) MEN1KMT2AHPGDNPSR1TMEM97
SCHEMBL3580003 0.88 KMT2A (0.42) MEN1KMT2AHPGDNPSR1TMEM97
SCHEMBL2977784 0.87 MEN1 (0.36) MEN1KMT2AHPGDNPSR1ALDH1A1
SCHEMBL3418938 0.86 KMT2A (0.36) MEN1KMT2AHPGDNPSR1ALDH1A1

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