SCHEMBL497874

SCHEMBL497874

FC(F)(F)c1nnn(-c2c(Cl)cccc2Cl)c1CBr

nearest known ligand 0.42

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
GABRB3 P28472 12/20 0.42
GABRA2 P47869 6/20 0.41
GABRB2 P47870 6/20 0.41
RORC P51449 1/20 0.35
KDM4E B2RXH2 1/20 0.35
CHRM5 P08912 1/20 0.34
CHRM3 P20309 1/20 0.34
P2RX7 Q99572 2/20 0.32
MEN1 O00255 1/20 0.32
KMT2A Q03164 1/20 0.32
CYP1A2 P05177 1/20 0.32

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
SCHEMBL497822 0.85 GABRB3 (0.51) GABRB3GABRA2GABRB2RORCCYP1A2
SCHEMBL4356417 0.77 MAPK14 (0.37) CHRM5CHRM3P2RX7
SCHEMBL1096680 0.73 NR1H4 (0.45) GABRB3GABRA2GABRB2RORC
SCHEMBL1097054 0.72 NR1H4 (0.42)
SCHEMBL498000 0.69 ALDH1A1 (0.44) GABRB3GABRA2GABRB2KDM4E
SCHEMBL27896017 0.69 NR1H4 (0.43) GABRB3GABRA2GABRB2RORC
SCHEMBL2255714 0.68 TRPV1 (0.43)
SCHEMBL498069 0.66 NR1H4 (0.45) GABRB3GABRA2GABRB2RORCP2RX7
SCHEMBL497962 0.65 GABRB3 (0.47) GABRB3GABRA2GABRB2CYP1A2
SCHEMBL12188553 0.63 NR1H4 (0.45) GABRB3GABRA2GABRB2RORC

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-8153624-B2 Compounds and methods for modulating FXR ELI LILLY AND COMPANY (US) 2012-04-10 US disclosed
US-8106077-B2 Compounds and methods for modulating FXR ELI LILLY AND COMPANY (US) 2012-01-31 US disclosed
EP-2178851-B1 COMPOUNDS AND METHODS FOR MODULATING FXR LILLY CO ELI (US) 2011-12-28 EP disclosed
US-20100152166-A1 COMPOUNDS AND METHODS FOR MODULATING FXR ELI LILLY AND COMPANY (US) 2010-06-17 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
EP-2029558-A2 COMPOUNDS AND METHODS FOR MODULATING FXR ELI LILLY AND COMPANY (US) 2009-03-04 EP disclosed
WO-2007140174-A2 COMPOUNDS AND METHODS FOR MODULATING FXR 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-20090093524-A1 COMPOUNDS AND METHODS FOR MODULATING FXR NR1H4, SLC10A1, FXR1 GABRB3 448/4885GABRA2 1161/4885GABRB2 473/4885
US-20100152166-A1 COMPOUNDS AND METHODS FOR MODULATING FXR NR1H4, FXR1, SLC10A1 GABRB3 554/4885GABRA2 1309/4885GABRB2 576/4885

“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.