SCHEMBL1096331

SCHEMBL1096331

CC(C)c1cnn(-c2c(Cl)cccc2Cl)c1CBr

nearest known ligand 0.44

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
NR1H4 Q96RI1 2/20 0.44
MAPK14 Q16539 11/20 0.36
RORC P51449 1/20 0.32
ALDH1A1 P00352 1/20 0.31
NPBWR1 P48145 1/20 0.30
MCHR1 Q99705 1/20 0.30
CYP1A2 P05177 1/20 0.30
CYP3A4 P08684 1/20 0.30
CYP2D6 P10635 1/20 0.30
NFKB1 P19838 1/20 0.30
PNMT P11086 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
SCHEMBL27896299 0.89 NR1H4 (0.43) NR1H4MAPK14RORCALDH1A1
SCHEMBL2774647 0.87 NR1H4 (0.45) NR1H4MAPK14RORCALDH1A1NPBWR1
SCHEMBL1095989 0.85 NR1H4 (0.46) NR1H4MAPK14NPBWR1MCHR1
SCHEMBL21340190 0.83 NR1H4 (0.43) NR1H4MAPK14RORC
SCHEMBL26272107 0.83 NR1H4 (0.43) NR1H4MAPK14RORCNPBWR1MCHR1
SCHEMBL28801576 0.75 NR1H4 (0.38) NR1H4MAPK14ALDH1A1NPBWR1MCHR1
SCHEMBL2770298 0.74 NR1H4 (0.56) NR1H4MAPK14NPBWR1MCHR1
SCHEMBL2770569 0.74 NR1H4 (0.56) NR1H4MAPK14NPBWR1MCHR1
SCHEMBL3774518 0.74 NR1H4 (0.39) NR1H4NPBWR1MCHR1
SCHEMBL1096680 0.73 NR1H4 (0.45) NR1H4RORC

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8153624-B2 Compounds and methods for modulating FXR ELI LILLY AND COMPANY (US) 2012-04-10 US disclosed
EP-2178851-B1 COMPOUNDS AND METHODS FOR MODULATING FXR LILLY CO ELI (US) 2011-12-28 EP disclosed
US-7846960-B2 FXR agonists ELI LILLY AND COMPANY (US) 2010-12-07 US disclosed
US-20100152166-A1 COMPOUNDS AND METHODS FOR MODULATING FXR ELI LILLY AND COMPANY (US) 2010-06-17 US disclosed
EP-2029547-B1 FXR AGONISTS LILLY CO ELI (US) 2010-04-28 EP disclosed
EP-2178851-A1 COMPOUNDS AND METHODS FOR MODULATING FXR Eli Lilly & Company (US) 2010-04-28 EP disclosed
US-20090270460-A1 FXR AGONISTS JPMORGAN CHASE BANK, N.A., AS SUCCESSOR COLLATERAL AGENT 2009-10-29 US disclosed
EP-2029547-A1 FXR AGONISTS ELI LILLY AND COMPANY (US) 2009-03-04 EP disclosed
WO-2009012125-A1 COMPOUNDS AND METHODS FOR MODULATING FXR ELI LILLY AND COMPANY (US) 2009-01-22 WO 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 NR1H4 1/4885MAPK14 2903/4885RORC 123/4885
US-20100152166-A1 COMPOUNDS AND METHODS FOR MODULATING FXR NR1H4, FXR1, SLC10A1 NR1H4 1/4885MAPK14 2336/4885RORC 243/4885

“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.