SCHEMBL1286637

SCHEMBL1286637

CC(C)CNCC(O)C(N)Cc1ccccc1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CSNK1E P49674 1/20 0.51
ANPEP P15144 2/20 0.50
ERAP2 Q6P179 1/20 0.50
LAP3 P28838 4/20 0.49
RNPEP Q9H4A4 1/20 0.49
DNPEP Q9ULA0 1/20 0.49
SLC6A2 P23975 2/20 0.47
TAAR1 Q96RJ0 2/20 0.47
MAOA P21397 1/20 0.47
SLC6A4 P31645 1/20 0.47
SLC6A3 Q01959 1/20 0.47
SIGMAR1 Q99720 1/20 0.47
CYP2A6 P11509 1/20 0.47
ADORA2A P29274 1/20 0.47
ADORA1 P30542 1/20 0.47
F2 P00734 2/20 0.47
EPHX1 P07099 1/20 0.46
TRPA1 O75762 1/20 0.45
BCHE P06276 2/20 0.44
CYP2D6 P10635 1/20 0.44

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
SCHEMBL1286638 1.00 CSNK1E (0.51) CSNK1EANPEPERAP2LAP3RNPEP
SCHEMBL1057036 1.00 CSNK1E (0.51) CSNK1EANPEPERAP2LAP3RNPEP
Hydrochloric Acid SCHEMBL5223863 0.98 CSNK1E (0.50) CSNK1EANPEPERAP2LAP3RNPEP
Hydrochloric Acid SCHEMBL8734228 0.98 CSNK1E (0.50) CSNK1EANPEPERAP2LAP3RNPEP
SCHEMBL7300383 0.92 CSNK1E (0.54) CSNK1EANPEPLAP3RNPEPDNPEP
SCHEMBL3358249 0.90 CSNK1E (0.51) CSNK1EANPEPLAP3RNPEPDNPEP
SCHEMBL6895260 0.90 CSNK1E (0.51) CSNK1EANPEPLAP3RNPEPDNPEP
Hydrochloric Acid SCHEMBL7310009 0.90 CSNK1E (0.53) CSNK1EANPEPLAP3RNPEPDNPEP
SCHEMBL4689505 0.86 LAP3 (0.59) CSNK1EANPEPLAP3RNPEPDNPEP
SCHEMBL4047873 0.86 BCHE (0.48) CSNK1EANPEPLAP3RNPEPDNPEP

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2319824-A3 Improved preparation of 2S,3S-N-isobutyl-N-(2-hydroxy-3-amino-4-phenylbutyl)amine Ampac Fine Chemicals LLC (US) 2012-04-11 EP disclosed
EP-2319824-A2 Improved preparation of 2S,3S-N-isobutyl-N-(2-hydroxy-3-amino-4-phenylbutyl)amine Ampac Fine Chemicals LLC (US) 2011-05-11 EP disclosed
US-20090203742-A1 BROADSPECTRUM 2-AMINO-BENZOTHIAZOLE SULFONAMIDE HIV PROTEASE INHIBITORS SURLERAUX DOMINIQUE LOIS NESTO 2009-08-13 US disclosed
US-20080200724-A1 Sulphonamide chemical intermediate; aids inhibitor; crystal form ; N-isobutyl-N-(2-hydroxy-3-amino-4-phenylbutyl)p-nitrobenzenesulfonamide NPIL PHARMACEUTICALS (UK) LTD (GB) 2008-08-21 US disclosed
EP-1893565-A1 PROCESS AND COMPOUND NPIL Pharmaceuticals (UK) Ltd (GB) 2008-03-05 EP disclosed
WO-2006131757-A1 PROCESS AND COMPOUND NPIL PHARMACEUTICALS (UK) LTD (GB) 2006-12-14 WO disclosed
US-20050267156-A1 Broadspectrum 2-amino-benzothiazole sulfonamide hiv protease inhibitors TIBOTEC PHARMACEUTICALS LTD. 2005-12-01 US disclosed
EP-1545518-A1 BROADSPECTRUM 2-AMINO-BENZOTHIAZOLE SULFONAMIDE HIV PROTEASE INHIBITORS Tibotec Pharmaceuticals Ltd. (IE) 2005-06-29 EP disclosed
WO-2004016619-A1 BROADSPECTRUM SUBSTITUTED OXINDOLE SULFONAMIDE HIV PROTEASE INHIBITORS TIBOTEC PHARMACEUTICALS LTD. (IE) 2004-02-26 WO disclosed
WO-2004014371-A1 BROADSPECTRUM 2-AMINO-BENZOTHIAZOLE SULFONAMIDE HIV PROTEASE INHIBITORS TIBOTEC PHARMACEUTICALS LTD. (IE) 2004-02-19 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (3 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20080200724-A1 Sulphonamide chemical intermediate; aids inhibitor; crystal form ; N-isobutyl-N-(2-hydroxy-3-amino-4-phenylbutyl)p-nitrobenzenesulfonamide SPR, SULT1E1, SAMHD1 CSNK1E 2292/4885ANPEP 68/4885ERAP2 3359/4885
US-20090203742-A1 BROADSPECTRUM 2-AMINO-BENZOTHIAZOLE SULFONAMIDE HIV PROTEASE INHIBITORS PRSS1, SPINT2, TMPRSS2 CSNK1E 1201/4885ANPEP 44/4885ERAP2 41/4885
US-20050267156-A1 Broadspectrum 2-amino-benzothiazole sulfonamide hiv protease inhibitors PRSS1, SPINT2, TMPRSS2 CSNK1E 1098/4885ANPEP 52/4885ERAP2 44/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.