SCHEMBL3583564

SCHEMBL3583564

CCOC(=O)COc1ccc(SCCBr)cc1C

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ESR1 P03372 1/20 0.50
ALDH1A1 P00352 3/20 0.44
PPARD Q03181 10/20 0.44
HPGD P15428 2/20 0.43
NPSR1 Q6W5P4 2/20 0.43
KDM4E B2RXH2 1/20 0.43
MEN1 O00255 1/20 0.43
CASP1 P29466 1/20 0.43
KMT2A Q03164 1/20 0.43
HSD17B10 Q99714 1/20 0.43
PPARA Q07869 2/20 0.41
CASP3 P42574 1/20 0.41
CASP7 P55210 1/20 0.41
CASP9 P55211 1/20 0.41
CYP1A2 P05177 1/20 0.40
CYP2C9 P11712 1/20 0.40
HIF1A Q16665 1/20 0.40
USP2 O75604 1/20 0.40
MAPT P10636 1/20 0.40
TDP1 Q9NUW8 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
SCHEMBL3587513 0.92 ESR1 (0.48) ESR1ALDH1A1PPARDHPGDNPSR1
SCHEMBL3681632 0.87 ESR1 (0.50) ESR1ALDH1A1PPARDHPGDNPSR1
SCHEMBL3680656 0.86 ESR1 (0.49) ESR1ALDH1A1PPARDHPGDNPSR1
SCHEMBL5974797 0.85 ESR1 (0.55) ESR1ALDH1A1PPARDHPGDNPSR1
SCHEMBL3683445 0.85 ESR1 (0.48) ESR1ALDH1A1PPARDHPGDNPSR1
SCHEMBL13442122 0.85 ESR1 (0.48) ESR1ALDH1A1PPARDHPGDNPSR1
SCHEMBL12059023 0.83 ESR1 (0.54) ESR1ALDH1A1PPARDHPGDNPSR1
SCHEMBL3680407 0.83 ESR1 (0.49) ESR1ALDH1A1PPARDHPGDNPSR1
SCHEMBL14527871 0.82 ESR1 (0.53) ESR1ALDH1A1PPARDHPGDNPSR1
SCHEMBL7015788 0.82 ESR1 (0.53) ESR1ALDH1A1PPARDHPGDNPSR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100087468-A1 MODULATORS OF PPAR AND METHODS OF THEIR PREPARATION METABOLEX, INC. (US) 2010-04-08 US disclosed
US-20100087468-A1 MODULATORS OF PPAR AND METHODS OF THEIR PREPARATION METABOLEX, INC. (US) 2010-04-08 US disclosed
US-20100087468-A1 MODULATORS OF PPAR AND METHODS OF THEIR PREPARATION METABOLEX, INC. (US) 2010-04-08 US disclosed
US-7622491-B2 Type 2 diabetes, atherosclerosis, cardiovascular disease, Syndrome X; carboxylic acids with dialkyldiether or thioether linking groups e.g. {4-[3-(2-Benzotriazol-2-yl-4-chloro-phenoxy)-propoxy]-phenyl}-acetic acid and {4-[3-(2-benzotriazol-2-yl-4-thiophen-2-yl-phenoxy)-propoxy]-phenyl}-acetic acid METABOLEX INC. (US) 2009-11-24 US disclosed
US-7622491-B2 Type 2 diabetes, atherosclerosis, cardiovascular disease, Syndrome X; carboxylic acids with dialkyldiether or thioether linking groups e.g. {4-[3-(2-Benzotriazol-2-yl-4-chloro-phenoxy)-propoxy]-phenyl}-acetic acid and {4-[3-(2-benzotriazol-2-yl-4-thiophen-2-yl-phenoxy)-propoxy]-phenyl}-acetic acid METABOLEX INC. (US) 2009-11-24 US disclosed
US-7622491-B2 Type 2 diabetes, atherosclerosis, cardiovascular disease, Syndrome X; carboxylic acids with dialkyldiether or thioether linking groups e.g. {4-[3-(2-Benzotriazol-2-yl-4-chloro-phenoxy)-propoxy]-phenyl}-acetic acid and {4-[3-(2-benzotriazol-2-yl-4-thiophen-2-yl-phenoxy)-propoxy]-phenyl}-acetic acid METABOLEX INC. (US) 2009-11-24 US disclosed
EP-1776111-A2 MODULATORS OF PPAR AND METHODS OF THEIR PREPARATION METABOLEX, INC. (US) 2007-04-25 EP disclosed
US-20060058301-A1 Modulators of PPAR and methods of their preparation METABOLEX, INC. (US) 2006-03-16 US disclosed
WO-2006020916-A2 MODULATORS OF PPAR AND METHODS OF THEIR PREPARATION METABOLEX, INC. (US) 2006-02-23 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-20100087468-A1 MODULATORS OF PPAR AND METHODS OF THEIR PREPARATION PPARG, PPARD, PPARA ESR1 1247/4885ALDH1A1 1842/4885PPARD 2/4885
US-20060058301-A1 Modulators of PPAR and methods of their preparation PPARG, PPARD, PPARA ESR1 1247/4885ALDH1A1 1842/4885PPARD 2/4885

“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.