SCHEMBL9051635

SCHEMBL9051635

CCC[n+]1cc(Br)cc(C(=O)N(CCC(=O)NCCOC(=O)N2CCc3ccccc3C2)c2ccccc2)c1.O=[N+]([O-])[O-]

nearest known ligand 0.35

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
THRB P10828 2/20 0.35
VDR P11473 2/20 0.35
THRA P10827 1/20 0.35
KMT2A Q03164 3/20 0.34
MEN1 O00255 2/20 0.34
SMN1; SMN2 Q16637 1/20 0.34
HPGD P15428 2/20 0.34
GAA P10253 1/20 0.34
ALDH1A1 P00352 2/20 0.33
ALOX5 P09917 1/20 0.33
BCL2 P10415 1/20 0.33
PRMT5 O14744 3/20 0.33
WDR77 Q9BQA1 3/20 0.33
HTT P42858 1/20 0.33
NLRP3 Q96P20 1/20 0.33

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
SCHEMBL29384283 1.00 THRB (0.35) THRBVDRTHRAKMT2AMEN1
Hydrochloric Acid SCHEMBL9526790 0.96 SMN1; SMN2 (0.36) KMT2AMEN1SMN1; SMN2HPGDALDH1A1
Hydrochloric Acid SCHEMBL9523909 0.85 MEN1 (0.38) KMT2AMEN1SMN1; SMN2ALDH1A1HTT
Hydrochloric Acid SCHEMBL9525176 0.83 LMNA (0.37) KMT2AMEN1SMN1; SMN2HPGDGAA
SCHEMBL9526836 0.81 SMN1; SMN2 (0.50) KMT2AMEN1SMN1; SMN2HPGDGAA
Hydrochloric Acid SCHEMBL9526084 0.77 HDAC1 (0.35) KMT2AMEN1SMN1; SMN2ALDH1A1
SCHEMBL9528889 0.77 TSHR (0.33)
Hydrochloric Acid SCHEMBL9525649 0.76 ADRA2A (0.32) KMT2AMEN1ALDH1A1HTT
Hydrochloric Acid SCHEMBL9523922 0.76 TSHR (0.33)
Hydrochloric Acid SCHEMBL9525326 0.75 MEN1 (0.34) KMT2AMEN1SMN1; SMN2GAAALDH1A1

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 5 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-1996033718-A1 AGENT FOR SEVERE ACUTE PANCREATITIS TAKEDA CHEMICAL INDUSTRIES, LTD. (JP) 1996-10-31 WO claimed
WO-1996033718-A1 AGENT FOR SEVERE ACUTE PANCREATITIS TAKEDA CHEMICAL INDUSTRIES, LTD. (JP) 1996-10-31 WO disclosed
EP-0382380-B1 PYRIDINIUM NITRATE, ITS PRODUCTION AND USE TAKEDA CHEMICAL INDUSTRIES LTD (JP) 1993-09-01 EP disclosed
US-4981860-A ANTICOAGULANTS TAKEDA CHEMICAL INDUSTRIES, LTD. (JP) 1991-01-01 US disclosed
EP-0382380-A1 Pyridinium Nitrate, its production and use Takeda Chemical Industries, Ltd. (JP) 1990-08-16 EP disclosed