SCHEMBL3558536

SCHEMBL3558536

CC(C)(C)OC(=O)c1ccccc1-c1ccc(C(=O)O)cc1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SLC6A3 Q01959 4/20 0.48
SLC6A4 P31645 3/20 0.48
RXRA P19793 4/20 0.45
RARB P10826 1/20 0.45
RARG P13631 1/20 0.45
CYP2C8 P10632 2/20 0.43
CA12 O43570 1/20 0.42
CA1 P00915 1/20 0.42
CA2 P00918 1/20 0.42
CA9 Q16790 1/20 0.42
CA14 Q9ULX7 1/20 0.42
SLC6A2 P23975 1/20 0.42
SCN1A P35498 3/20 0.42
SCN2A Q99250 3/20 0.42
SCN3A Q9NY46 3/20 0.42
ACHE P22303 1/20 0.41
MEN1 O00255 1/20 0.41
KMT2A Q03164 1/20 0.41
SMN1; SMN2 Q16637 1/20 0.41
RXRB P28702 3/20 0.41

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
SCHEMBL29389473 0.89 BCAT2 (0.52) SLC6A3SLC6A4SLC6A2SCN1ASCN2A
SCHEMBL9531321 0.89 BCAT2 (0.52) SLC6A3SLC6A4SLC6A2SCN1ASCN2A
SCHEMBL1665535 0.87 SLC6A3 (0.49) SLC6A3SLC6A4SLC6A2SCN1ASCN2A
Bromomethane SCHEMBL7011845 0.86 SLC6A3 (0.50) SLC6A3SLC6A4SLC6A2SCN1ASCN2A
Methylamine SCHEMBL28010440 0.86 BCAT2 (0.53) SLC6A3SLC6A4SLC6A2SCN1ASCN2A
SCHEMBL517 0.84 SLC6A3 (0.50) SLC6A3SLC6A4SLC6A2SCN1ASCN2A
SCHEMBL9447507 0.84 EGFR (0.43) RXRACYP2C8RXRB
SCHEMBL6900241 0.83 SLC6A3 (0.68) SLC6A3SLC6A4SLC6A2SCN1ASCN2A
SCHEMBL9373323 0.83 SLC6A3 (0.49) SLC6A3SLC6A4CA12CA1CA2
SCHEMBL708402 0.83 SLC6A3 (0.69) SLC6A3SLC6A4RXRARARBRARG

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
US-7678787-B2 Pyrrolobenzodiazepine pyridine carboxamides and derivatives as follicle-stimulating hormone receptor antagonists WYETH (US) 2010-03-16 US disclosed
EP-1893615-A1 PYRROLOBENZODIAZEPINE PYRIDINE CARBOXAMIDES AND DERIVATIVES AS FOLLICLE-STIMULATING HORMONE RECEPTOR ANTAGONISTS Wyeth a Corporation of the State of Delaware (US) 2008-03-05 EP disclosed
US-20060287522-A1 Pyrrolobenzodiazepine pyridine carboxamides and derivatives as follicle-stimulating hormone receptor antagonists WYETH (US) 2006-12-21 US disclosed
WO-2006135687-A1 PYRROLOBENZODIAZEPINE PYRIDINE CARBOXAMIDES AND DERIVATIVES AS FOLLICLE-STIMULATING HORMONE RECEPTOR ANTAGONISTS WYETH (US) 2006-12-21 WO disclosed
US-5274104-A N-substituted heterocyclic derivatives useful in the treatment of cardiovascular disorders ELF SANOFI, A FRENCH CORP. (FR) 1993-12-28 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-20060287522-A1 Pyrrolobenzodiazepine pyridine carboxamides and derivatives as follicle-stimulating hormone receptor antagonists FSHR, GNRHR, PRLHR SLC6A3 3132/4885SLC6A4 3702/4885RXRA 443/4885

“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.