SCHEMBL2113029

SCHEMBL2113029

COc1ccc(C[C@](C)(O)C(=O)Nc2ccc(OC)cc2)cc1

nearest known ligand 0.60

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PDK1 Q15118 1/20 0.60
PDK2 Q15119 1/20 0.60
PDK3 Q15120 1/20 0.60
PDK4 Q16654 1/20 0.60
SAE1 Q9UBE0 1/20 0.56
UBA2 Q9UBT2 1/20 0.56
SMN1; SMN2 Q16637 6/20 0.53
RAB9A P51151 3/20 0.53
NPC1 O15118 2/20 0.53
KDM4E B2RXH2 1/20 0.52
POLB P06746 1/20 0.52
AR P10275 1/20 0.52
LMNA P02545 1/20 0.51
L3MBTL1 Q9Y468 1/20 0.50
ALDH1A1 P00352 3/20 0.49
MAPT P10636 2/20 0.49
MEN1 O00255 2/20 0.49
KMT2A Q03164 2/20 0.49
KLK7 P49862 1/20 0.49
TP53 P04637 1/20 0.49

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
SCHEMBL2113031 1.00 PDK1 (0.60) PDK1PDK2PDK3PDK4SAE1
SCHEMBL30620907 0.94 SMN1; SMN2 (0.58) PDK1PDK2PDK3PDK4SAE1
SCHEMBL9976651 0.94 SMN1; SMN2 (0.58) PDK1PDK2PDK3PDK4SAE1
SCHEMBL2112168 0.83 PDK1 (0.61) PDK1PDK2PDK3PDK4SAE1
SCHEMBL2112169 0.83 PDK1 (0.61) PDK1PDK2PDK3PDK4SAE1
SCHEMBL2113632 0.83 L3MBTL1 (0.48) SMN1; SMN2KDM4EL3MBTL1ALDH1A1MAPT
SCHEMBL2112262 0.83 L3MBTL1 (0.48) SMN1; SMN2KDM4EL3MBTL1ALDH1A1MAPT
SCHEMBL2111135 0.82 PDK1 (0.60) PDK1PDK2PDK3PDK4SMN1; SMN2
SCHEMBL2111131 0.82 PDK1 (0.60) PDK1PDK2PDK3PDK4SMN1; SMN2
SCHEMBL30620911 0.81 KMT2A (0.52) SMN1; SMN2RAB9ANPC1POLBLMNA

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 19 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
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-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
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-8158828-B2 Nuclear receptor binding agents GTX, INC. (US) 2012-04-17 US 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
US-20090062341-A1 Nuclear receptor binding agents GTX, INC 2009-03-05 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
US-20070265296-A1 Nuclear receptor binding agents GTX, INC. 2007-11-15 US 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 PDK1 3383/4885PDK2 3410/4885PDK3 3227/4885
US-20070265296-A1 Nuclear receptor binding agents GPER1, ESRRG, ESR2 PDK1 1689/4885PDK2 2765/4885PDK3 1897/4885
US-20090062341-A1 Nuclear receptor binding agents GPER1, ESRRG, ESR2 PDK1 1689/4885PDK2 2765/4885PDK3 1897/4885
US-20120157539-A1 NUCLEAR RECEPTOR BINDING AGENTS GPER1, ESRRG, ESR2 PDK1 1689/4885PDK2 2765/4885PDK3 1897/4885

“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.