SCHEMBL498889

SCHEMBL498889

COC(=O)c1ccc2cc(-c3ccc(O)cc3)sc2c1

nearest known ligand 0.60

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ESR1 P03372 8/20 0.60
ESR2 Q92731 8/20 0.60
HDAC1 Q13547 2/20 0.57
HDAC6 Q9UBN7 4/20 0.55
HDAC3 O15379 1/20 0.53
HDAC2 Q92769 1/20 0.53
HDAC8 Q9BY41 1/20 0.53
CA12 O43570 2/20 0.51
CA1 P00915 2/20 0.51
CA2 P00918 2/20 0.51
CA7 P43166 2/20 0.51
CA9 Q16790 2/20 0.51
CA14 Q9ULX7 2/20 0.51
APP P05067 1/20 0.51
PIK3CA P42336 1/20 0.44
PIK3CB P42338 1/20 0.44
PIK3CG P48736 1/20 0.44
PI4KB Q9UBF8 1/20 0.44
P4HB P07237 1/20 0.44
XDH P47989 1/20 0.44

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
SCHEMBL497643 0.88 HDAC6 (0.62) HDAC1HDAC6HDAC3HDAC2HDAC8
SCHEMBL9130737 0.85 HDAC1 (0.56) ESR1ESR2HDAC1HDAC6HDAC3
SCHEMBL732990 0.80 APP (0.58) HDAC1HDAC6HDAC3HDAC2HDAC8
SCHEMBL12871088 0.78 ESR1 (0.71) ESR1ESR2HDAC1HDAC6HDAC3
SCHEMBL9133624 0.78 HDAC1 (0.51) HDAC1HDAC6HDAC3HDAC2HDAC8
SCHEMBL1179605 0.77 ESR1 (0.62) ESR1ESR2HDAC1HDAC6HDAC3
Raloxifene Core SCHEMBL2567321 0.77 ESR1 (1.00) ESR1ESR2CA2APP
Raloxifene Core SCHEMBL29941293 0.77 ESR1 (1.00) ESR1ESR2CA2APP
SCHEMBL6171301 0.77 ESR2 (0.68) ESR1ESR2HDAC6CA2APP
SCHEMBL1886145 0.76 HDAC1 (0.80) HDAC1HDAC6HDAC3HDAC2HDAC8

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
US-8106077-B2 Compounds and methods for modulating FXR ELI LILLY AND COMPANY (US) 2012-01-31 US disclosed
US-7846960-B2 FXR agonists ELI LILLY AND COMPANY (US) 2010-12-07 US disclosed
EP-2029547-B1 FXR AGONISTS LILLY CO ELI (US) 2010-04-28 EP disclosed
EP-2029558-B1 COMPOUNDS AND METHODS FOR MODULATING FXR LILLY CO ELI (US) 2010-03-10 EP disclosed
US-20090270460-A1 FXR AGONISTS JPMORGAN CHASE BANK, N.A., AS SUCCESSOR COLLATERAL AGENT 2009-10-29 US disclosed
US-20090093524-A1 COMPOUNDS AND METHODS FOR MODULATING FXR JPMORGAN CHASE BANK, N.A., AS SUCCESSOR COLLATERAL AGENT 2009-04-09 US disclosed
EP-2029547-A1 FXR AGONISTS ELI LILLY AND COMPANY (US) 2009-03-04 EP disclosed
WO-2007140183-A1 FXR AGONISTS ELI LILLY AND COMPANY (US) 2007-12-06 WO 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 (2 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-20090270460-A1 FXR AGONISTS NR1H4, SLC10A1, GPBAR1 ESR1 836/4885ESR2 216/4885HDAC1 1868/4885
US-20090093524-A1 COMPOUNDS AND METHODS FOR MODULATING FXR NR1H4, SLC10A1, FXR1 ESR1 2766/4885ESR2 467/4885HDAC1 506/4885

“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.