SCHEMBL2113330

SCHEMBL2113330

COc1cccc(C(=O)N(c2ccccc2)c2ccccc2)c1

nearest known ligand 0.59

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CES2 O00748 1/20 0.59
CES1 P23141 1/20 0.59
NPC1 O15118 3/20 0.58
RAB9A P51151 3/20 0.58
HSD17B2 P37059 2/20 0.57
MAPK1 P28482 1/20 0.56
PARP1 P09874 1/20 0.56
SMN1; SMN2 Q16637 1/20 0.55
MEN1 O00255 5/20 0.53
KMT2A Q03164 5/20 0.53
KCNK3 O14649 1/20 0.52
KCNK9 Q9NPC2 1/20 0.52
MAOB P27338 1/20 0.52
TSHR P16473 1/20 0.51
NLRP3 Q96P20 1/20 0.51
KAT6A Q92794 1/20 0.51
HSD17B1 P14061 1/20 0.50
KDM4E B2RXH2 1/20 0.50
HPGD P15428 1/20 0.50
HSD11B1 P28845 1/20 0.50

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
SCHEMBL2113064 0.95 CES2 (0.54) CES2CES1NPC1RAB9AHSD17B2
SCHEMBL2113120 0.92 HSD17B2 (0.56) CES2CES1NPC1RAB9AHSD17B2
SCHEMBL2111906 0.90 CES2 (0.59) CES2CES1NPC1RAB9AHSD17B2
SCHEMBL6300805 0.88 HSD17B2 (0.59) CES2CES1NPC1RAB9AHSD17B2
SCHEMBL22140745 0.87 MAPK1 (0.49) CES2CES1NPC1RAB9AHSD17B2
Hydrochloric Acid SCHEMBL11847191 0.86 PARP1 (0.55) CES2CES1NPC1RAB9AHSD17B2
SCHEMBL2112170 0.86 HSD17B2 (0.64) CES2CES1NPC1RAB9AHSD17B2
SCHEMBL6295716 0.84 HSD17B2 (0.49) CES2CES1NPC1RAB9AHSD17B2
SCHEMBL6294664 0.84 NR3C2 (0.53) CES2CES1NPC1RAB9AHSD17B2
SCHEMBL2112561 0.83 KDM4E (0.66) CES2CES1NPC1RAB9AHSD17B2

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
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 CES2 2413/4885CES1 498/4885NPC1 886/4885
US-20070265296-A1 Nuclear receptor binding agents GPER1, ESRRG, ESR2 CES2 3485/4885CES1 958/4885NPC1 1103/4885
US-20090062341-A1 Nuclear receptor binding agents GPER1, ESRRG, ESR2 CES2 3485/4885CES1 958/4885NPC1 1103/4885
US-20120157539-A1 NUCLEAR RECEPTOR BINDING AGENTS GPER1, ESRRG, ESR2 CES2 3485/4885CES1 958/4885NPC1 1103/4885

“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.