SCHEMBL498141

SCHEMBL498141

CC(C)c1nnn(-c2c(Cl)cccc2Cl)c1COS(C)(=O)=O

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NR1H4 Q96RI1 5/20 0.49
CCNK O75909 1/20 0.32
CCND3 P30281 1/20 0.32
GSK3B P49841 1/20 0.32
CDK7 P50613 1/20 0.32
CDK9 P50750 1/20 0.32
CCNH P51946 1/20 0.32
CDK6 Q00534 1/20 0.32
CDK12 Q9NYV4 1/20 0.32
ALDH1A1 P00352 1/20 0.32
LMNA P02545 1/20 0.32
ALOX15 P16050 1/20 0.32
TSHR P16473 1/20 0.32
MAPK1 P28482 1/20 0.32
HTT P42858 1/20 0.32
NR1H2 P55055 1/20 0.32
NR1H3 Q13133 1/20 0.32
MAPK14 Q16539 1/20 0.30
CYP1A2 P05177 1/20 0.30
CYP3A4 P08684 1/20 0.30

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
SCHEMBL12188553 0.79 NR1H4 (0.45) NR1H4CCNKCCND3GSK3BCDK7
SCHEMBL498069 0.79 NR1H4 (0.45) NR1H4CCNKCCND3GSK3BCDK7
SCHEMBL498227 0.78 NR1H4 (0.47) NR1H4CCNKCCND3GSK3BCDK7
SCHEMBL1096680 0.78 NR1H4 (0.45) NR1H4CCNKCCND3GSK3BCDK7
SCHEMBL498805 0.76 NR1H4 (0.56) NR1H4CCNKCCND3GSK3BCDK7
SCHEMBL27896017 0.76 NR1H4 (0.43) NR1H4CCNKCCND3GSK3BCDK7
SCHEMBL498233 0.75 NR1H4 (0.62) NR1H4CCNKCCND3GSK3BCDK7
SCHEMBL3164375 0.74 NR1H4 (0.62) NR1H4
SCHEMBL498161 0.74 NR1H4 (0.69) NR1H4CCNKCCND3GSK3BCDK7
SCHEMBL3157493 0.73 NR1H4 (0.53) NR1H4CCNKCCND3GSK3BCDK7

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 3 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
EP-2029558-B1 COMPOUNDS AND METHODS FOR MODULATING FXR LILLY CO ELI (US) 2010-03-10 EP disclosed
US-20090093524-A1 COMPOUNDS AND METHODS FOR MODULATING FXR JPMORGAN CHASE BANK, N.A., AS SUCCESSOR COLLATERAL AGENT 2009-04-09 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 (1 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-20090093524-A1 COMPOUNDS AND METHODS FOR MODULATING FXR NR1H4, SLC10A1, FXR1 NR1H4 1/4885CCNK 4580/4885CCND3 4638/4885

“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.