SCHEMBL990525

SCHEMBL990525

CN(C)CCNC(=O)c1ccc2c(c1)-c1sc(C(=O)N(C)c3ccc(F)cc3F)cc1CO2

nearest known ligand 0.56

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 3/20 0.56
ALDH1A1 P00352 3/20 0.56
GAA P10253 3/20 0.56
HPGD P15428 1/20 0.56
PIK3CA P42336 11/20 0.55
PIK3CB P42338 4/20 0.51
L3MBTL1 Q9Y468 1/20 0.49
NOTUM Q6P988 1/20 0.48
TP53 P04637 2/20 0.47
MAPT P10636 2/20 0.47
POLB P06746 1/20 0.45
MAPK14 Q16539 1/20 0.43

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
SCHEMBL989578 0.88 PIK3CA (0.60) KDM4EALDH1A1GAAPIK3CAPIK3CB
SCHEMBL989574 0.88 PIK3CA (0.57) KDM4EALDH1A1GAAHPGDPIK3CA
SCHEMBL989458 0.85 PIK3CA (0.62) KDM4EALDH1A1GAAPIK3CAPIK3CB
SCHEMBL987960 0.85 PIK3CA (0.62) KDM4EALDH1A1GAAHPGDPIK3CA
SCHEMBL988504 0.85 PIK3CA (0.69) KDM4EALDH1A1GAAPIK3CAPIK3CB
SCHEMBL988747 0.85 KDM4E (0.64) KDM4EALDH1A1GAAHPGDPIK3CA
SCHEMBL989618 0.85 PIK3CA (0.64) KDM4EALDH1A1GAAPIK3CAPIK3CB
SCHEMBL989457 0.82 PIK3CA (0.65) KDM4EALDH1A1GAAPIK3CAL3MBTL1
SCHEMBL13655406 0.82 PIK3CA (0.65) KDM4EALDH1A1GAAPIK3CAPIK3CB
SCHEMBL989641 0.81 PIK3CA (0.61) KDM4EALDH1A1GAAPIK3CAL3MBTL1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2276767-A1 BENZOPYRAN AND BENZOXEPIN PI3K INHIBITOR COMPOUNDS AND METHODS OF USE Genentech, Inc. (US) 2011-01-26 EP claimed
WO-2009123971-A1 BENZOPYRAN AND BENZOXEPIN PI3K INHIBITOR COMPOUNDS AND METHODS OF USE GENENTECH, INC. (US) 2009-10-08 WO claimed
US-9309265-B2 Benzopyran and benzoxepin PI3K inhibitor compounds and methods of use GENENTECH, INC. (US) 2016-04-12 US disclosed
US-9309265-B2 Benzopyran and benzoxepin PI3K inhibitor compounds and methods of use GENENTECH, INC. (US) 2016-04-12 US disclosed
US-20140336154-A1 BENZOPYRAN AND BENZOXEPIN PI3K INHIBITOR COMPOUNDS AND METHODS OF USE HOFFMANN-LA ROCHE INC. 2014-11-13 US disclosed
US-20140336154-A1 BENZOPYRAN AND BENZOXEPIN PI3K INHIBITOR COMPOUNDS AND METHODS OF USE HOFFMANN-LA ROCHE INC. 2014-11-13 US disclosed
US-8846762-B2 Benzopyran and benzoxepin PI3K inhibitor compounds and methods of use GENENTECH, INC. (US) 2014-09-30 US disclosed
US-8846762-B2 Benzopyran and benzoxepin PI3K inhibitor compounds and methods of use GENENTECH, INC. (US) 2014-09-30 US disclosed
EP-2276767-B1 BENZOPYRAN AND BENZOXEPIN PI3K INHIBITOR COMPOUNDS AND METHODS OF USE GENENTECH INC (US) 2014-05-07 EP disclosed
US-20130123263-A1 BENZOPYRAN AND BENZOXEPIN PI3K INHIBITOR COMPOUNDS AND METHODS OF USE F. HOFFMANN - LA ROCHE AG (CH) 2013-05-16 US disclosed
US-20130123263-A1 BENZOPYRAN AND BENZOXEPIN PI3K INHIBITOR COMPOUNDS AND METHODS OF USE F. HOFFMANN - LA ROCHE AG (CH) 2013-05-16 US disclosed
US-8399690-B2 4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulene compounds GENENTECH, INC. (US) 2013-03-19 US disclosed
US-8399690-B2 4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulene compounds GENENTECH, INC. (US) 2013-03-19 US disclosed
US-20110130363-A1 BENZOPYRAN AND BENZOXEPIN PI3K INHIBITOR COMPOUNDS AND METHODS OF USE GENENTECH, INC. (US) 2011-06-02 US disclosed
US-20110130363-A1 BENZOPYRAN AND BENZOXEPIN PI3K INHIBITOR COMPOUNDS AND METHODS OF USE GENENTECH, INC. (US) 2011-06-02 US disclosed
US-7928248-B2 Benzopyran and benzoxepin PI3K inhibitor compounds and methods of use GENENTECH, INC. (US) 2011-04-19 US disclosed
US-7928248-B2 Benzopyran and benzoxepin PI3K inhibitor compounds and methods of use GENENTECH, INC. (US) 2011-04-19 US disclosed
WO-2009123971-A1 BENZOPYRAN AND BENZOXEPIN PI3K INHIBITOR COMPOUNDS AND METHODS OF USE GENENTECH, INC. (US) 2009-10-08 WO disclosed
US-20090247567-A1 BENZOPYRAN AND BENZOXEPIN PI3K INHIBITOR COMPOUNDS AND METHODS OF USE GENENTECH, INC. (US) 2009-10-01 US disclosed
US-20090247567-A1 BENZOPYRAN AND BENZOXEPIN PI3K INHIBITOR COMPOUNDS AND METHODS OF USE GENENTECH, INC. (US) 2009-10-01 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 (4 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-20140336154-A1 BENZOPYRAN AND BENZOXEPIN PI3K INHIBITOR COMPOUNDS AND METHODS OF USE PIK3CA, BMX, PIK3CD KDM4E 3381/4885ALDH1A1 4004/4885GAA 1052/4885
US-20110130363-A1 BENZOPYRAN AND BENZOXEPIN PI3K INHIBITOR COMPOUNDS AND METHODS OF USE PIK3CA, BMX, PIK3CD KDM4E 3381/4885ALDH1A1 4004/4885GAA 1052/4885
US-20090247567-A1 BENZOPYRAN AND BENZOXEPIN PI3K INHIBITOR COMPOUNDS AND METHODS OF USE PIK3CA, BMX, PIK3CD KDM4E 3381/4885ALDH1A1 4004/4885GAA 1052/4885
US-20130123263-A1 BENZOPYRAN AND BENZOXEPIN PI3K INHIBITOR COMPOUNDS AND METHODS OF USE PIK3CA, BMX, PIK3CD KDM4E 3265/4885ALDH1A1 3707/4885GAA 937/4885

“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.