SCHEMBL5831491

SCHEMBL5831491

CC(C)(N)Cc1ccc(Oc2ccc(S(C)(=O)=O)cc2C(F)(F)F)cc1

nearest known ligand 0.46

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
SLC6A4 P31645 4/20 0.41
ALOX5AP P20292 1/20 0.38
FEN1 P39748 1/20 0.38
SLC6A3 Q01959 3/20 0.38
KCNQ3 O43525 2/20 0.38
KCNQ2 O43526 2/20 0.38
SMN1; SMN2 Q16637 1/20 0.37
SLC6A2 P23975 2/20 0.36
KIF11 P52732 1/20 0.36
EPAS1 Q99814 2/20 0.36
PTGS1 P23219 2/20 0.35
NR1H2 P55055 1/20 0.35
NR1H3 Q13133 1/20 0.35
BRD4 O60885 1/20 0.35
PTGS2 P35354 3/20 0.35
TMEM97 Q5BJF2 1/20 0.34

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
SCHEMBL5831525 0.80 SLC6A2 (0.44) SLC6A4SLC6A3SMN1; SMN2SLC6A2
Hydrochloric Acid SCHEMBL8070333 0.73 SLC9A1 (0.43) SLC6A3
SCHEMBL10884180 0.73 EPAS1 (0.46) ALOX5APFEN1KIF11EPAS1PTGS1
SCHEMBL4637544 0.72 EPAS1 (0.55) EPAS1PTGS1NR1H2NR1H3BRD4
SCHEMBL653313 0.71 PTPN1 (0.48) SLC6A4SLC6A3SMN1; SMN2EPAS1
SCHEMBL4637515 0.71 EPAS1 (0.45) SLC6A4ALOX5APFEN1SMN1; SMN2KIF11
SCHEMBL586124 0.70 PTGDR2 (0.47) KCNQ3KCNQ2PTGS2
SCHEMBL2067362 0.70 NR3C1 (0.50) KCNQ3KCNQ2EPAS1PTGS2
SCHEMBL2065914 0.70 PTGDR2 (0.49) EPAS1
SCHEMBL1460007 0.69 KIF11 (0.45) ALOX5APFEN1SMN1; SMN2KIF11EPAS1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7041684-B2 Selective β3 adrenergic agonists ELI LILLY AND COMPANY (US) 2006-05-09 US disclosed
US-20050043337-A1 Selective beta3 adrenergic agonists RITO CHRISTOPHER J (US) 2005-02-24 US disclosed
US-6686372-B2 ANTIDIABETIC AGENTS; DIETETICS ELI LILLY AND COMPANY 2004-02-03 US disclosed
US-20020165234-A1 Selective B3 adrenergic agonists CROWELL THOMAS A (US) 2002-11-07 US disclosed
US-6413991-B1 ANTIDIABETIC AGENTS; DIETETICS ELI LILLY AND COMPANY 2002-07-02 US disclosed
EP-0827746-B1 Carbazole analogues as selective beta3 adrenergic agonists LILLY CO ELI (US) 2002-04-03 EP disclosed
US-6140352-A FOR AGONIZING THE BETA 3 ADRENERGIC RECEPTOR TO TREAT TYPE II DIABETES AND OBESITY ELI LILLY AND COMPANY (US) 2000-10-31 US disclosed
WO-1998009625-A1 SELECTIVE β3 ADRENERGIC AGONISTS ELI LILLY AND COMPANY (US) 1998-03-12 WO disclosed
EP-0827746-A1 Carbazole analogues as selective B3 adrenergic agonists ELI LILLY AND COMPANY (US) 1998-03-11 EP 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 (2 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-20050043337-A1 Selective beta3 adrenergic agonists ADRB3, ADRB2, ADRB1 SLC6A4 834/4885ALOX5AP 2009/4885FEN1 4768/4885
US-20020165234-A1 Selective B3 adrenergic agonists ADRB3, ADRB2, ADRB1 SLC6A4 467/4885ALOX5AP 1733/4885FEN1 4143/4885

“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.