SCHEMBL4906722

SCHEMBL4906722

c1coc(CN2CCNCC2)c1

nearest known ligand 0.54

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
SIGMAR1 Q99720 3/20 0.52
CYP2D6 P10635 1/20 0.50
CYP2C9 P11712 1/20 0.50
CYP2C19 P33261 1/20 0.50
ALDH1A1 P00352 3/20 0.49
TRPV6 Q9H1D0 1/20 0.48
MEN1 O00255 2/20 0.47
KMT2A Q03164 2/20 0.47
HTT P42858 2/20 0.47
SMN1; SMN2 Q16637 1/20 0.47
KDM4E B2RXH2 1/20 0.46
L3MBTL1 Q9Y468 1/20 0.46
GAA P10253 1/20 0.45
MAPT P10636 1/20 0.45
NPSR1 Q6W5P4 1/20 0.45

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
SCHEMBL3108724 1.00 SIGMAR1 (0.52) SIGMAR1CYP2D6CYP2C9CYP2C19ALDH1A1
Hydrochloric Acid SCHEMBL7228224 0.98 SIGMAR1 (0.50) SIGMAR1CYP2D6CYP2C9CYP2C19ALDH1A1
Trifluoroacetic Acid SCHEMBL3157405 0.85 CPB2 (0.49) CYP2D6CYP2C9CYP2C19ALDH1A1MEN1
Tert-Butyl Formate SCHEMBL28872096 0.83 KMT2A (0.43) ALDH1A1MEN1KMT2AHTTSMN1; SMN2
SCHEMBL31670698 0.82 SIGMAR1 (0.55) SIGMAR1CYP2D6CYP2C9CYP2C19ALDH1A1
SCHEMBL8045561 0.82 SIGMAR1 (0.55) SIGMAR1CYP2D6CYP2C9CYP2C19ALDH1A1
SCHEMBL9551657 0.81 SIGMAR1 (0.54) SIGMAR1CYP2D6CYP2C9CYP2C19ALDH1A1
SCHEMBL9744542 0.80 SIGMAR1 (0.57) SIGMAR1ALDH1A1KMT2A
SCHEMBL17157069 0.79 SMN1; SMN2 (0.55) SIGMAR1CYP2D6CYP2C9CYP2C19ALDH1A1
SCHEMBL8722265 0.79 ALDH1A1 (0.54) CYP2D6CYP2C9CYP2C19ALDH1A1MEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20080176842-A1 BIS-SULFONAMIDE HYDROXYETHYLAMINO RETROVIRAL PROTEASE INHIBITORS G.D. SEARLE LLC (US) 2008-07-24 US disclosed
US-7297793-B2 Bis-sulfonamide hydroxyethylamino retroviral protease inhibitors G.D. SEARLE, LLC (US) 2007-11-20 US disclosed
US-20060199822-A1 Bis-sulfonamide hydroxyethylamino retroviral protease inhibitors G.D. SEARLE & CO. (US) 2006-09-07 US disclosed
US-7091219-B2 Bis-sulfonamide hydroxyethyl-amino retroviral protease inhibitors G. D. SEARLE & CO. (US) 2006-08-15 US disclosed
EP-1586558-A2 Bis-sulfonamide hydroxyethylamino retroviral protease inhinitors G.D. Searle LLC. (US) 2005-10-19 EP disclosed
US-20040063771-A1 Bis-sulfonamide hydroxyethyl-amino retroviral protease inhibitors G.D. SEARLE & CO. (US) 2004-04-01 US disclosed
US-6569882-B2 Viricides; enzyme inhibitors G. D. SEARLE & CO. 2003-05-27 US disclosed
US-20030013751-A1 Bis-sulfonamide hydroxyethyl-amino retroviral protease inhibitors G.D. SEARLE & CO. (US) 2003-01-16 US disclosed
US-6384036-B1 Bis-sulfonamide hydroxyethylamino retroviral protease inhibitors G.D. SEARLE & CO. 2002-05-07 US disclosed
US-6143747-A ENZYME INHIBITORS G. D. SEARLE & CO. (US) 2000-11-07 US disclosed
WO-1996022287-A1 BIS-SULFONAMIDE HYDROXYETHYLAMINO RETROVIRAL PROTEASE INHIBITORS G.D. SEARLE & CO. (US) 1996-07-25 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 (4 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-20080176842-A1 BIS-SULFONAMIDE HYDROXYETHYLAMINO RETROVIRAL PROTEASE INHIBITORS PRSS1, DNPEP, PREP SIGMAR1 3418/4885CYP2D6 1662/4885CYP2C9 1157/4885
US-20030013751-A1 Bis-sulfonamide hydroxyethyl-amino retroviral protease inhibitors DNPEP, PRSS1, PREP SIGMAR1 3117/4885CYP2D6 1558/4885CYP2C9 1283/4885
US-20060199822-A1 Bis-sulfonamide hydroxyethylamino retroviral protease inhibitors PRSS1, DNPEP, PREP SIGMAR1 3418/4885CYP2D6 1662/4885CYP2C9 1157/4885
US-20040063771-A1 Bis-sulfonamide hydroxyethyl-amino retroviral protease inhibitors DNPEP, PRSS1, PREP SIGMAR1 3117/4885CYP2D6 1558/4885CYP2C9 1283/4885

“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.