SCHEMBL498000

SCHEMBL498000

CCOC(=O)c1c(C(F)(F)F)nnn1-c1c(Cl)cccc1Cl

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.44
KDM4E B2RXH2 1/20 0.44
HPGD P15428 1/20 0.44
PDE4B Q07343 2/20 0.43
PDE4A P27815 1/20 0.43
PDE4C Q08493 1/20 0.43
PDE4D Q08499 1/20 0.43
GAA P10253 1/20 0.43
SLC5A1 P13866 3/20 0.41
SLC5A2 P31639 3/20 0.41
TP53 P04637 2/20 0.41
ALOX12 P18054 1/20 0.41
GABRP O00591 1/20 0.41
GABRD O14764 1/20 0.41
GABRA1 P14867 1/20 0.41
GABRB1 P18505 1/20 0.41
GABRG2 P18507 1/20 0.41
GABRB3 P28472 1/20 0.41
GABRA5 P31644 1/20 0.41
GABRA3 P34903 1/20 0.41

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
SCHEMBL497636 0.80 NR1H4 (0.44) ALDH1A1PDE4BPDE4APDE4CPDE4D
SCHEMBL20817410 0.79 PDE4B (0.43) ALDH1A1KDM4EPDE4BPDE4APDE4C
SCHEMBL29186022 0.77 SLC5A1 (0.46) ALDH1A1KDM4EHPGDGAASLC5A1
SCHEMBL1412550 0.76 KDM4E (0.47) ALDH1A1KDM4EHPGDGAASLC5A1
SCHEMBL498090 0.76 SLC5A1 (0.46) ALDH1A1KDM4EHPGDGAASLC5A1
SCHEMBL25044749 0.75 SLC5A1 (0.46) ALDH1A1KDM4EHPGDSLC5A1SLC5A2
SCHEMBL4785326 0.75 CYP19A1 (0.57) ALDH1A1KDM4EHPGDPOLBLMNA
SCHEMBL9915129 0.72 KDM4E (0.46) ALDH1A1KDM4EHPGDGAASLC5A1
SCHEMBL26034982 0.72 KDM4E (0.46) ALDH1A1KDM4EHPGDGAASLC5A1
SCHEMBL1412460 0.72 KDM4E (0.46) ALDH1A1KDM4EHPGDSLC5A1SLC5A2

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 ALDH1A1 2294/4885KDM4E 4134/4885HPGD 672/4885
US-20100152166-A1 COMPOUNDS AND METHODS FOR MODULATING FXR NR1H4, FXR1, SLC10A1 ALDH1A1 2124/4885KDM4E 4157/4885HPGD 770/4885

“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.