SCHEMBL498879

SCHEMBL498879

CCCCOc1cc(CN(C)c2ccc(O)cc2C)ccc1C(=O)OC

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA12 O43570 2/20 0.39
CA1 P00915 2/20 0.39
CA2 P00918 2/20 0.39
CA7 P43166 2/20 0.39
CA9 Q16790 2/20 0.39
CA14 Q9ULX7 2/20 0.39
PDK2 Q15119 1/20 0.39
PDK4 Q16654 1/20 0.39
HTT P42858 3/20 0.39
ALDH1A1 P00352 2/20 0.39
SMN1; SMN2 Q16637 3/20 0.38
TP53 P04637 1/20 0.38
GAA P10253 1/20 0.38
TSHR P16473 1/20 0.38
FFAR4 Q5NUL3 1/20 0.38
TDP1 Q9NUW8 1/20 0.37
MAPT P10636 2/20 0.37
KDM4E B2RXH2 1/20 0.37
HPGD P15428 1/20 0.37
L3MBTL1 Q9Y468 1/20 0.37

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
SCHEMBL2772136 0.89 PPARA (0.44) TP53PTPN1
SCHEMBL498276 0.84 CA1 (0.47) CA12CA1CA2CA7CA9
SCHEMBL498164 0.83 THRA (0.36) HTTALDH1A1SMN1; SMN2TP53GAA
SCHEMBL27761505 0.79 PPARA (0.47) TP53CNR2PTPN1THRATHRB
SCHEMBL498046 0.78 CA12 (0.41) CA12CA1CA2CA7CA9
SCHEMBL498871 0.77 ALDH1A1 (0.51) CA12CA1CA2CA7CA9
SCHEMBL498587 0.76 TDP1 (0.47) HTTALDH1A1SMN1; SMN2TP53GAA
SCHEMBL498158 0.76 CA12 (0.43) CA12CA1CA2CA7CA9
SCHEMBL2771777 0.76 MEN1 (0.43) CA12CA1CA2CA7CA9
SCHEMBL14035640 0.75 TDP1 (0.46) HTTALDH1A1SMN1; SMN2TP53GAA

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 5 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
US-7846960-B2 FXR agonists ELI LILLY AND COMPANY (US) 2010-12-07 US disclosed
EP-2029558-B1 COMPOUNDS AND METHODS FOR MODULATING FXR LILLY CO ELI (US) 2010-03-10 EP disclosed
US-20090270460-A1 FXR AGONISTS JPMORGAN CHASE BANK, N.A., AS SUCCESSOR COLLATERAL AGENT 2009-10-29 US 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 (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 CA12 4483/4885CA1 4489/4885CA2 4145/4885
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.