SCHEMBL227426

SCHEMBL227426

COc1ccc(C2CCNC2)c([N+](=O)[O-])c1

nearest known ligand 0.46

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
HTR2C P28335 5/20 0.46
ALDH1A1 P00352 3/20 0.44
HTR2A P28223 2/20 0.43
MAPK1 P28482 1/20 0.43
CHRNB2 P17787 1/20 0.41
CHRNB4 P30926 1/20 0.41
CHRNA3 P32297 1/20 0.41
CHRNA7 P36544 1/20 0.41
CHRNA4 P43681 1/20 0.41
HTR2B P41595 1/20 0.41
KDM4E B2RXH2 1/20 0.40
HTR6 P50406 1/20 0.40
POLB P06746 1/20 0.40
MCOLN3 Q8TDD5 1/20 0.40

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
SCHEMBL15718813 0.84 ALDH1A1 (0.50) ALDH1A1MAPK1KDM4EPOLBMCOLN3
SCHEMBL6367939 0.79 HTR2C (0.41) HTR2CALDH1A1HTR2ACHRNB2CHRNA4
SCHEMBL227751 0.76 SLC6A2 (0.47) HTR2CALDH1A1CHRNB2CHRNA4KDM4E
SCHEMBL7898068 0.75 HTR2C (0.60) HTR2CHTR2AHTR2B
SCHEMBL6829633 0.74 CYP2D6 (0.54) HTR2CALDH1A1HTR2ACHRNB2CHRNB4
Hydrochloric Acid SCHEMBL23326197 0.73 HTR2C (0.58) HTR2CHTR2AHTR2B
Hydrochloric Acid SCHEMBL29775341 0.73 HTR2C (0.58) HTR2CHTR2AHTR2B
SCHEMBL18431268 0.73 CHRNB4 (0.36) ALDH1A1CHRNB2CHRNB4CHRNA3CHRNA4
SCHEMBL226116 0.72 MAPT (0.51) ALDH1A1MAPK1
SCHEMBL1012896 0.71 HTR6 (0.48) HTR2CHTR2AHTR2BHTR6

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 8 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
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 HTR2C 1272/4885ALDH1A1 1111/4885HTR2A 1494/4885
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 HTR2C 4067/4885ALDH1A1 2275/4885HTR2A 4425/4885
US-20120004315-A1 Selective Estrogen Receptor Modulator ESR1, GPER1, ESR2 HTR2C 1073/4885ALDH1A1 1214/4885HTR2A 1377/4885

“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.