SCHEMBL988679

SCHEMBL988679

CCOC(=O)c1cc2c(s1)-c1cc(Br)ccc1OCC2

nearest known ligand 0.57

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 7/20 0.57
ALDH1A1 P00352 7/20 0.57
HPGD P15428 5/20 0.57
L3MBTL1 Q9Y468 4/20 0.57
TDP1 Q9NUW8 2/20 0.57
NOTUM Q6P988 3/20 0.49
GAA P10253 5/20 0.48
RAB9A P51151 3/20 0.48
NPC1 O15118 2/20 0.48
GLA P06280 2/20 0.48
MAPT P10636 2/20 0.48
ATM Q13315 2/20 0.48
CLK1 P49759 1/20 0.44
PIK3CA P42336 7/20 0.43
PIK3CB P42338 4/20 0.43
RXFP1 Q9HBX9 2/20 0.42
TSHR P16473 1/20 0.42
MAPK1 P28482 1/20 0.42
CASP1 P29466 1/20 0.42
CASP7 P55210 1/20 0.42

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
SCHEMBL12719326 0.84 KDM4E (0.56) KDM4EALDH1A1HPGDL3MBTL1NOTUM
SCHEMBL989371 0.83 KDM4E (0.41) KDM4EALDH1A1HPGDL3MBTL1TDP1
SCHEMBL988463 0.83 NOTUM (0.70) KDM4EALDH1A1L3MBTL1NOTUMGAA
SCHEMBL988576 0.83 NOTUM (0.56) KDM4EALDH1A1HPGDL3MBTL1NOTUM
SCHEMBL12797031 0.82 KDM4E (0.65) KDM4EALDH1A1HPGDL3MBTL1TDP1
SCHEMBL4109994 0.82 NOTUM (0.55) KDM4EALDH1A1HPGDL3MBTL1NOTUM
SCHEMBL987951 0.82 NOTUM (0.55) KDM4EALDH1A1HPGDL3MBTL1NOTUM
SCHEMBL989482 0.79 KDM4E (0.56) KDM4EALDH1A1HPGDL3MBTL1TDP1
SCHEMBL4109996 0.78 NOTUM (0.50) KDM4EALDH1A1HPGDL3MBTL1NOTUM
SCHEMBL988210 0.76 KDM4E (0.74) KDM4EALDH1A1HPGDL3MBTL1TDP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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-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-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-7928248-B2 Benzopyran and benzoxepin PI3K inhibitor compounds and methods of use GENENTECH, INC. (US) 2011-04-19 US disclosed
EP-2276767-A1 BENZOPYRAN AND BENZOXEPIN PI3K INHIBITOR COMPOUNDS AND METHODS OF USE Genentech, Inc. (US) 2011-01-26 EP 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

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 4004/4885HPGD 669/4885
US-20110130363-A1 BENZOPYRAN AND BENZOXEPIN PI3K INHIBITOR COMPOUNDS AND METHODS OF USE PIK3CA, BMX, PIK3CD KDM4E 3381/4885ALDH1A1 4004/4885HPGD 669/4885
US-20090247567-A1 BENZOPYRAN AND BENZOXEPIN PI3K INHIBITOR COMPOUNDS AND METHODS OF USE PIK3CA, BMX, PIK3CD KDM4E 3381/4885ALDH1A1 4004/4885HPGD 669/4885
US-20130123263-A1 BENZOPYRAN AND BENZOXEPIN PI3K INHIBITOR COMPOUNDS AND METHODS OF USE PIK3CA, BMX, PIK3CD KDM4E 3265/4885ALDH1A1 3707/4885HPGD 672/4885

“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.