SCHEMBL497639

SCHEMBL497639

CC(C)c1nnn(-c2ccccc2OC(F)(F)F)c1CO

nearest known ligand 0.40

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
KCNN4 O15554 3/20 0.40
SCN9A Q15858 3/20 0.38
HCAR1 Q9BXC0 4/20 0.37
P2RX7 Q99572 2/20 0.35
ALDH1A1 P00352 2/20 0.33
HSD11B1 P28845 1/20 0.33
PDE9A O76083 1/20 0.33
PDE1A P54750 1/20 0.33
PDE1B Q01064 1/20 0.33
PDE1C Q14123 1/20 0.33
KCNK3 O14649 1/20 0.33
KCNK9 Q9NPC2 1/20 0.33
NOTUM Q6P988 1/20 0.33
CYP1A2 P05177 1/20 0.33
SLC5A1 P13866 1/20 0.32
SLC5A2 P31639 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
SCHEMBL498054 0.81 KCNN4 (0.42) KCNN4SCN9AHCAR1P2RX7ALDH1A1
SCHEMBL497485 0.81 SLC5A1 (0.44) KCNN4SCN9AALDH1A1HSD11B1CYP1A2
SCHEMBL2775248 0.78 KCNK3 (0.37) KCNN4SCN9AHCAR1P2RX7HSD11B1
SCHEMBL498213 0.78 SLC5A1 (0.47) KCNN4SCN9AALDH1A1SLC5A1SLC5A2
SCHEMBL27761419 0.77 NR1H4 (0.38) KCNN4SCN9ACYP1A2
SCHEMBL497708 0.77 SCN9A (0.41) KCNN4SCN9AHCAR1P2RX7ALDH1A1
SCHEMBL498218 0.77 KCNN4 (0.32) KCNN4SCN9AHCAR1
SCHEMBL3149710 0.74 NR1H4 (0.46)
SCHEMBL3165823 0.74 NR1H4 (0.51)
SCHEMBL498288 0.73 SLC5A1 (0.33) KCNN4SCN9AHCAR1ALDH1A1SLC5A1

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 6 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
CN-101448798-A Compounds and methods for modulating FXR LILLY CO ELI (US) 2009-06-03 CN 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 (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 KCNN4 4516/4885SCN9A 3726/4885HCAR1 289/4885

“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.