SCHEMBL498046

SCHEMBL498046

COC(=O)c1ccc(CN(C)c2ccc(O)cc2C)cc1C(F)(F)F

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA12 O43570 2/20 0.41
CA1 P00915 2/20 0.41
CA2 P00918 2/20 0.41
CA7 P43166 2/20 0.41
CA9 Q16790 2/20 0.41
CA14 Q9ULX7 2/20 0.41
PDK2 Q15119 2/20 0.41
PDK4 Q16654 2/20 0.41
ESRRG P62508 2/20 0.40
HPGD P15428 4/20 0.37
ALDH1A1 P00352 3/20 0.37
KDM4E B2RXH2 2/20 0.37
HSD17B10 Q99714 2/20 0.37
MEN1 O00255 1/20 0.37
MAPT P10636 1/20 0.37
KMT2A Q03164 1/20 0.37
CFTR P13569 2/20 0.36
ESRRB O95718 1/20 0.35
AR P10275 1/20 0.35
EGFR P00533 1/20 0.34

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
SCHEMBL498276 0.86 CA1 (0.47) CA12CA1CA2CA7CA9
SCHEMBL498158 0.80 CA12 (0.43) CA12CA1CA2CA7CA9
SCHEMBL498871 0.78 ALDH1A1 (0.51) CA12CA1CA2CA7CA9
SCHEMBL498879 0.78 CA12 (0.39) CA12CA1CA2CA7CA9
SCHEMBL498045 0.78 ALDH1A1 (0.41) CA12CA1CA2CA7CA9
SCHEMBL1940800 0.78 CA12 (0.61) CA12CA1CA2CA7CA9
SCHEMBL2771777 0.77 MEN1 (0.43) CA12CA1CA2CA7CA9
SCHEMBL498188 0.75 LOXL2 (0.51) ALDH1A1KDM4EMEN1MAPTKMT2A
SCHEMBL29244656 0.75 CFTR (0.47) CA12CA1CA2CA7CA9
SCHEMBL10309762 0.75 CFTR (0.49) CA12CA1CA2CA7CA9

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 CA12 4104/4885CA1 3660/4885CA2 3228/4885

“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.