SCHEMBL533460

SCHEMBL533460

COc1c(C)cc(C)cc1S(=O)(=O)Nc1c(C)cc(C)c(N2CCCCC2)c1C

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.42
MAPT P10636 3/20 0.42
HTT P42858 2/20 0.42
SMN1; SMN2 Q16637 2/20 0.42
POLB P06746 2/20 0.42
NPSR1 Q6W5P4 1/20 0.42
ERAP1 Q9NZ08 2/20 0.38
FFAR4 Q5NUL3 4/20 0.37
GABRG2 P18507 1/20 0.37
GABRB3 P28472 1/20 0.37
GABRA3 P34903 1/20 0.37
L3MBTL1 Q9Y468 1/20 0.36
LMNA P02545 2/20 0.36
PKM P14618 1/20 0.36
MAPK1 P28482 1/20 0.36
ERAP2 Q6P179 1/20 0.35
TSHR P16473 1/20 0.35
KDM4E B2RXH2 1/20 0.35
MEN1 O00255 1/20 0.35
GAA P10253 1/20 0.35

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
SCHEMBL534062 0.84 ERAP1 (0.52) ALDH1A1SMN1; SMN2NPSR1ERAP1L3MBTL1
SCHEMBL532932 0.84 POLB (0.44) ALDH1A1MAPTHTTSMN1; SMN2POLB
SCHEMBL533676 0.84 ACLY (0.46) ALDH1A1MAPTSMN1; SMN2POLBFFAR4
SCHEMBL532991 0.80 MAPT (0.47) ALDH1A1MAPTHTTSMN1; SMN2POLB
SCHEMBL532936 0.80 MCOLN3 (0.51) ALDH1A1HTTSMN1; SMN2ERAP1LMNA
SCHEMBL532935 0.79 ALDH1A1 (0.53) ALDH1A1MAPTSMN1; SMN2NPSR1L3MBTL1
SCHEMBL534044 0.78 MAPT (0.43) ALDH1A1MAPTHTTSMN1; SMN2POLB
SCHEMBL534065 0.78 PKM (0.53) SMN1; SMN2L3MBTL1PKMKDM4EGAA
SCHEMBL14288678 0.78 ALDH1A1 (0.52) ALDH1A1HTTSMN1; SMN2POLBNPSR1
SCHEMBL532980 0.76 JAK2 (0.48) ALDH1A1MAPTHTTSMN1; SMN2POLB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2415760-A2 CCR-9 antagonists ENCYSIVE PHARMACEUTICALS, INC. (US) 2012-02-08 EP disclosed
EP-2415760-A2 CCR-9 antagonists ENCYSIVE PHARMACEUTICALS, INC. (US) 2012-02-08 EP disclosed
US-7579340-B2 Phenylenediamine urotensin-II receptor antagonists and CCR-9 antagonists PFIZER INC (US) 2009-08-25 US disclosed
US-7319111-B2 Phenylenediamine Urotensin-II receptor antagonists and CCR-9 antagonists ENCYSIVE PHARMACEUTICALS, INC. (US) 2008-01-15 US disclosed
US-20070293503-A1 Phenylenediamine urotensin-II receptor antagonists and CCR-9 antagonists ENCYSIVE PHARMACEUTICALS, INC. 2007-12-20 US disclosed
US-7288538-B2 Cardiovascular homeostasis through combination of direct neuronal control and systemic neurohormonal activation ENCYSIVE PHARMACEUTICALS, INC. (US) 2007-10-30 US disclosed
EP-1610753-A4 PHENYLENEDIAMINE UROTENSIN-II RECEPTOR ANTAGONISTS AND CCR-9 ANTAGONISTS ENCYSIVE PHARMACEUTICALS INC (US) 2007-07-04 EP disclosed
EP-1610753-A2 PHENYLENEDIAMINE UROTENSIN-II RECEPTOR ANTAGONISTS AND CCR-9 ANTAGONISTS ENCYSIVE PHARMACEUTICALS INC. (US) 2006-01-04 EP disclosed
US-20050049286-A1 Phenylenediamine urotensin-II receptor antagonists and CCR-9 antagonists ENCYSIVE PHARMACEUTICALS INC. 2005-03-03 US disclosed
US-20040180892-A1 Phenylenediamine urotensin-II receptor antagonists and CCR-9 antagonists ENCYSIVE PHARMACEUTICALS INC. 2004-09-16 US disclosed
WO-2004073634-A2 PHENYLENEDIAMINE UROTENSIN-II RECEPTOR ANTAGONISTS AND CCR-9 ANTAGONISTS ENCYSIVE PHARMACEUTICALS INC. (US) 2004-09-02 WO disclosed
WO-2004073634-A2 PHENYLENEDIAMINE UROTENSIN-II RECEPTOR ANTAGONISTS AND CCR-9 ANTAGONISTS ENCYSIVE PHARMACEUTICALS INC. (US) 2004-09-02 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-20050049286-A1 Phenylenediamine urotensin-II receptor antagonists and CCR-9 antagonists CCR9, CCR1, CCRL2 ALDH1A1 3281/4885MAPT 2351/4885HTT 2771/4885
US-20040180892-A1 Phenylenediamine urotensin-II receptor antagonists and CCR-9 antagonists CCR9, CCR1, CCRL2 ALDH1A1 3281/4885MAPT 2351/4885HTT 2771/4885
US-20070293503-A1 Phenylenediamine urotensin-II receptor antagonists and CCR-9 antagonists CCR9, CCR1, CCRL2 ALDH1A1 3281/4885MAPT 2351/4885HTT 2771/4885

“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.