SCHEMBL830217

SCHEMBL830217

CC(C)(C)OC(=O)N1CCC(OC(=O)Nc2ccccc2B2OC(C)(C)C(C)(C)O2)CC1

nearest known ligand 0.45

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
USP30 Q70CQ3 1/20 0.45
CHRM3 P20309 3/20 0.42
GPR119 Q8TDV5 6/20 0.42
PTPN2 P17706 1/20 0.41
PTPN1 P18031 1/20 0.41
PTPN6 P29350 1/20 0.41
KDM4E B2RXH2 1/20 0.41
PKM P14618 1/20 0.41
NAMPT P43490 1/20 0.41
TGFBR1 P36897 1/20 0.40
KDM1A O60341 1/20 0.40
STS P08842 1/20 0.39
LIPE Q05469 1/20 0.39

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
SCHEMBL6204537 0.86 KDM4E (0.46) USP30CHRM3GPR119KDM4EPKM
SCHEMBL14560 0.80 LIPE (0.48) LIPE
SCHEMBL828713 0.79 CHRM3 (0.51) CHRM3GPR119PTPN2PTPN1PTPN6
SCHEMBL6682953 0.79 TGFBR1 (0.53) CHRM3GPR119PTPN2PTPN1PTPN6
SCHEMBL24906656 0.78 CHRM3 (0.70) CHRM3
SCHEMBL13261270 0.78 STS (0.47) USP30GPR119PTPN2PTPN1PTPN6
SCHEMBL3376953 0.78 PDE4B (0.47) USP30GPR119KDM4EPKMKDM1A
SCHEMBL1295885 0.77 KMT2A (0.59) USP30KDM4E
SCHEMBL12105458 0.77 MEN1 (0.42) USP30PTPN2PTPN1PTPN6LIPE
SCHEMBL1294831 0.77 KMT2A (0.59) USP30KDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8143277-B2 Method of using compounds having β2 adrenergic receptor agonist and muscarinic receptor antagonist activity THERAVANCE, INC. (US) 2012-03-27 US disclosed
US-20090239904-A1 COMPOUNDS HAVING BETA2 ADRENERGIC RECEPTOR AGONIST AND MUSCARINIC RECEPTOR ANTAGONIST ACTIVITY THERAVANCE, INC. (US) 2009-09-24 US disclosed
US-7569586-B2 Compounds having β2 adrenergic receptor agonist and muscarinic receptor antagonist activity THERAVANCE, INC. (US) 2009-08-04 US disclosed
EP-1833822-A2 COMPOUNDS HAVING BETA2 ADRENERGIC RECEPTOR AGONIST AND MUSCARINIC RECEPTOR ANTAGONIST ACTIVITY Theravance, Inc. (US) 2007-09-19 EP disclosed
WO-2006023460-A2 COMPOUNDS HAVING β2 ADRENERGIC RECEPTOR AGONIST AND MUSCARINIC RECEPTOR ANTAGONIST ACTIVITY THERAVANCE, INC. (US) 2006-03-02 WO disclosed
US-20060035933-A1 Compounds having beta adrenergic receptor agonist and muscarinic receptor antagonist activity THERAVANCE BIOPHARMA R&D IP, LLC 2006-02-16 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 (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-20060035933-A1 Compounds having beta adrenergic receptor agonist and muscarinic receptor antagonist activity ADRA2B, ADRB1, ADRA1B USP30 3826/4885CHRM3 12/4885GPR119 207/4885
US-20090239904-A1 COMPOUNDS HAVING BETA2 ADRENERGIC RECEPTOR AGONIST AND MUSCARINIC RECEPTOR ANTAGONIST ACTIVITY ADRA2B, ADRB2, ADRB1 USP30 4042/4885CHRM3 12/4885GPR119 221/4885

“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.