SCHEMBL3579166

SCHEMBL3579166

CCOc1cc(C=O)cc(OCC(C)C)c1

nearest known ligand 0.39

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.39
ESR1 P03372 2/20 0.39
AHR P35869 1/20 0.39
PTGS2 P35354 2/20 0.38
KDM4E B2RXH2 2/20 0.37
IGF1R P08069 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
L3MBTL1 Q9Y468 1/20 0.35
PPARG P37231 1/20 0.34
PPARD Q03181 1/20 0.34
PPARA Q07869 1/20 0.34
NQO1 P15559 1/20 0.34
ALDH1A3 P47895 1/20 0.34
LMNA P02545 1/20 0.34
TRIM24 O15164 1/20 0.34
HPGD P15428 1/20 0.33
NPSR1 Q6W5P4 1/20 0.33
TAS1R3 Q7RTX0 1/20 0.33
TAS1R1 Q7RTX1 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
SCHEMBL273282 0.87 ALDH1A1 (0.47) ALDH1A1ESR1AHRKDM4ESMN1; SMN2
SCHEMBL5883815 0.83 ALDH1A1 (0.47) ALDH1A1ESR1AHRKDM4ESMN1; SMN2
SCHEMBL16953299 0.83 ESR1 (0.39) ALDH1A1ESR1AHRPTGS2KDM4E
SCHEMBL5882247 0.83 ALDH1A3 (0.50) ALDH1A1ESR1AHRPTGS2KDM4E
SCHEMBL18304384 0.81 MAOA (0.38) ALDH1A1SMN1; SMN2ALDH1A3
SCHEMBL13444759 0.80 ESR1 (0.59) ALDH1A1ESR1AHRPTGS2KDM4E
SCHEMBL11683532 0.80 ALDH1A1 (0.41) ALDH1A1ESR1AHRPTGS2KDM4E
SCHEMBL9945943 0.79 TYR (0.41) ALDH1A1ESR1AHRPTGS2KDM4E
SCHEMBL18002442 0.78 SCN9A (0.45) ALDH1A1KDM4EL3MBTL1PPARGPPARD
SCHEMBL16955312 0.77 NQO1 (0.38) ALDH1A1ESR1AHRPTGS2KDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7645753-B2 Benzothiazole, thiazolopyridine, benzooxazole and oxazolopyridine derivatives HOFFMANN-LA ROCHE INC. (US) 2010-01-12 US disclosed
US-7645753-B2 Benzothiazole, thiazolopyridine, benzooxazole and oxazolopyridine derivatives HOFFMANN-LA ROCHE INC. (US) 2010-01-12 US disclosed
US-7645753-B2 Benzothiazole, thiazolopyridine, benzooxazole and oxazolopyridine derivatives HOFFMANN-LA ROCHE INC. (US) 2010-01-12 US disclosed
EP-1858901-B1 BENZOTHIAZOLE, THIAZOLOPYRIDINE, BENZOOXAZOLE AND OXAZOLOPYRIDINE DERIVATIVES AS ANTIDIABETIC COMPOUNDS HOFFMANN LA ROCHE (CH) 2008-11-05 EP disclosed
EP-1858901-B1 BENZOTHIAZOLE, THIAZOLOPYRIDINE, BENZOOXAZOLE AND OXAZOLOPYRIDINE DERIVATIVES AS ANTIDIABETIC COMPOUNDS HOFFMANN LA ROCHE (CH) 2008-11-05 EP disclosed
EP-1858901-A1 BENZOTHIAZOLE, THIAZOLOPYRIDINE, BENZOOXAZOLE AND OXAZOLOPYRIDINE DERIVATIVES AS ANTIDIABETIC COMPOUNDS F. Hoffmann-La Roche AG (CH) 2007-11-28 EP disclosed
WO-2006094682-A1 BENZOTHIAZOLE, THIAZOLOPYRIDINE, BENZOOXAZOLE AND OXAZOLOPYRIDINE DERIVATIVES AS ANTIDIABETIC COMPOUNDS F. HOFFMANN-LA ROCHE AG (CH) 2006-09-14 WO disclosed
US-20060205718-A1 Benzothiazole, thiazolopyridine, benzooxazole and oxazolopyridine derivatives F. HOFFMANN-LA ROCHE AG (CH) 2006-09-14 US 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 (1 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-20060205718-A1 Benzothiazole, thiazolopyridine, benzooxazole and oxazolopyridine derivatives SSTR5, SSTR1, SSTR2 ALDH1A1 934/4885ESR1 220/4885AHR 551/4885

“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.