SCHEMBL227473

SCHEMBL227473

COc1ccc2c(c1)CCCC(c1ccc(OC)cc1[N+](=O)[O-])=C2

nearest known ligand 0.50

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 1/20 0.46
CYP11B2 P19099 4/20 0.45
CYP11B1 P15538 2/20 0.45
ALDH1A1 P00352 3/20 0.44
MAPT P10636 3/20 0.44
KDM4E B2RXH2 1/20 0.44
SMN1; SMN2 Q16637 2/20 0.43
CYP3A4 P08684 1/20 0.43
CYP2C19 P33261 1/20 0.43
HTT P42858 1/20 0.43
CYP19A1 P11511 3/20 0.41
MAPK1 P28482 2/20 0.40
RECQL P46063 1/20 0.38
POLB P06746 1/20 0.38
MCOLN3 Q8TDD5 1/20 0.38
GAA P10253 1/20 0.38
BCL2 P10415 1/20 0.38

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
SCHEMBL226071 0.93 CYP11B1 (0.53) PTGS2CYP11B2CYP11B1ALDH1A1MAPT
SCHEMBL6423097 0.91 PTGS2 (0.44) PTGS2CYP11B2CYP11B1ALDH1A1MAPT
SCHEMBL6421445 0.88 MAOB (0.49) ALDH1A1MAPTKDM4E
SCHEMBL229405 0.85 CYP11B1 (0.48) PTGS2CYP11B2CYP11B1ALDH1A1MAPT
SCHEMBL225762 0.83 CYP11B1 (0.51) PTGS2CYP11B2CYP11B1ALDH1A1MAPT
SCHEMBL228861 0.83 CYP26A1 (0.47) PTGS2CYP11B2CYP11B1ALDH1A1MAPT
SCHEMBL225770 0.82 CYP11B2 (0.48) PTGS2CYP11B2CYP11B1ALDH1A1MAPT
SCHEMBL31187239 0.81 MAOB (0.43) PTGS2CYP11B2CYP11B1ALDH1A1MAPT
SCHEMBL227550 0.81 MAOB (0.43) PTGS2CYP11B2CYP11B1ALDH1A1MAPT
SCHEMBL225239 0.78 PTGS2 (0.51) PTGS2CYP11B2CYP11B1ALDH1A1MAPT

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
EP-1577288-B1 Selective estrogen receptor modulators EISAI R&D MAN CO LTD (JP) 2014-07-23 EP disclosed
EP-1577288-B1 Selective estrogen receptor modulators EISAI R&D MAN CO LTD (JP) 2014-07-23 EP disclosed
US-8399520-B2 Selective estrogen receptor modulator EISAI R&D MANAGEMENT CO., LTD. (JP) 2013-03-19 US disclosed
US-20120004315-A1 Selective Estrogen Receptor Modulator RADIUS HEALTH, INC. 2012-01-05 US disclosed
US-7960412-B2 Selective estrogen receptor modulator EISAI R&D MANAGEMENT CO., LTD. (JP) 2011-06-14 US disclosed
US-20090325930-A1 SELECTIVE ESTROGEN RECEPTOR MODULATOR RADIUS HEALTH, INC. 2009-12-31 US disclosed
US-7612114-B2 Such as (R)-6-{2-{ethyl[4-(2-ethylaminoethyl)benzyl]amino }-4-methoxyphenyl }-5,6,7,8-tetrahydronaphthalen-2-ol; osteoporosis; breast cancer EISAI R&D MANAGEMENT CO., LTD. (JP) 2009-11-03 US disclosed
US-20060116364-A1 Such as (R)-6-{2-{ethyl[4-(2-ethylaminoethyl)benzyl]amino }-4-methoxyphenyl }-5,6,7,8-tetrahydronaphthalen-2-ol; osteoporosis; breast cancer EISAI CO., LTD. (JP) 2006-06-01 US disclosed
EP-1577288-A1 SELECTIVE ESTROGEN RECEPTOR MODULATORS Eisai Co., Ltd. (JP) 2005-09-21 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 (3 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-20090325930-A1 SELECTIVE ESTROGEN RECEPTOR MODULATOR ESR1, GPER1, ESR2 PTGS2 2136/4885CYP11B2 363/4885CYP11B1 195/4885
US-20060116364-A1 Such as (R)-6-{2-{ethyl[4-(2-ethylaminoethyl)benzyl]amino }-4-methoxyphenyl }-5,6,7,8-tetrahydronaphthalen-2-ol; osteoporosis; breast cancer BRCA1, BCR, RCC1 PTGS2 3624/4885CYP11B2 1251/4885CYP11B1 958/4885
US-20120004315-A1 Selective Estrogen Receptor Modulator ESR1, GPER1, ESR2 PTGS2 2249/4885CYP11B2 378/4885CYP11B1 214/4885

“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.