SCHEMBL2111310

SCHEMBL2111310

O=C(c1cccc2ccccc12)N(c1ccc(O)cc1)c1ccc(OCCN2CCCCC2)cc1

nearest known ligand 0.64

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
GCGR P47871 2/20 0.64
ESR1 P03372 12/20 0.60
ESR2 Q92731 10/20 0.60
BCHE P06276 1/20 0.52
HTT P42858 1/20 0.48
PDK1 Q15118 1/20 0.47
PDK2 Q15119 1/20 0.47
PDK3 Q15120 1/20 0.47
PDK4 Q16654 1/20 0.47
LTA4H P09960 1/20 0.47

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
SCHEMBL4788627 0.88 ESR1 (0.64) GCGRESR1ESR2HTTLTA4H
SCHEMBL2113321 0.84 ESR1 (0.60) GCGRESR1ESR2HTT
SCHEMBL4965375 0.83 ESR1 (0.67) GCGRESR1ESR2HTTLTA4H
SCHEMBL2115656 0.83 LTA4H (0.62) ESR1ESR2HTTLTA4H
SCHEMBL2112484 0.83 ESR1 (0.61) GCGRESR1ESR2BCHELTA4H
SCHEMBL2112716 0.82 LTA4H (0.64) ESR1ESR2HTTLTA4H
SCHEMBL2112820 0.82 ESR1 (0.64) ESR1ESR2LTA4H
SCHEMBL2112587 0.82 LTA4H (0.60) ESR1ESR2LTA4H
SCHEMBL2113101 0.82 LTA4H (0.60) ESR1ESR2LTA4H
Hydrochloric Acid SCHEMBL2115234 0.81 ESR1 (0.60) ESR1ESR2HTTLTA4H

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9409856-B2 Estrogen receptor ligands and methods of use thereof GTX, INC. (US) 2016-08-09 US claimed
US-20160031797-A1 ESTROGEN RECEPTOR LIGANDS AND METHODS OF USE THEREOF GTX, INC. 2016-02-04 US claimed
WO-2008130571-A1 NUCLEAR RECEPTOR BINDING AGENTS GTX, INC. (US) 2008-10-30 WO claimed
US-20070265296-A1 Nuclear receptor binding agents GTX, INC. 2007-11-15 US claimed
US-9409856-B2 Estrogen receptor ligands and methods of use thereof GTX, INC. (US) 2016-08-09 US disclosed
US-20160031797-A1 ESTROGEN RECEPTOR LIGANDS AND METHODS OF USE THEREOF GTX, INC. 2016-02-04 US disclosed
US-8637706-B2 Nuclear receptor binding agents GTX, INC. (US) 2014-01-28 US disclosed
US-20120157539-A1 NUCLEAR RECEPTOR BINDING AGENTS GTX, INC. 2012-06-21 US disclosed
EP-2455362-A1 Nuclear receptor binding agents GTX, Inc. (US) 2012-05-23 EP disclosed
US-8158828-B2 Nuclear receptor binding agents GTX, INC. (US) 2012-04-17 US disclosed
US-20090062341-A1 Nuclear receptor binding agents GTX, INC 2009-03-05 US disclosed
WO-2008130571-A1 NUCLEAR RECEPTOR BINDING AGENTS GTX, INC. (US) 2008-10-30 WO disclosed
US-20070265296-A1 Nuclear receptor binding agents GTX, INC. 2007-11-15 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-20160031797-A1 ESTROGEN RECEPTOR LIGANDS AND METHODS OF USE THEREOF ESRRB, ESRRA, ESR2 GCGR 318/4885ESR1 7/4885ESR2 3/4885
US-20070265296-A1 Nuclear receptor binding agents GPER1, ESRRG, ESR2 GCGR 91/4885ESR1 5/4885ESR2 3/4885
US-20090062341-A1 Nuclear receptor binding agents GPER1, ESRRG, ESR2 GCGR 91/4885ESR1 5/4885ESR2 3/4885
US-20120157539-A1 NUCLEAR RECEPTOR BINDING AGENTS GPER1, ESRRG, ESR2 GCGR 91/4885ESR1 5/4885ESR2 3/4885

“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.