SCHEMBL498234

SCHEMBL498234

CC(C)CNC(=O)c1ccc(-c2ccc(OCc3c(C(C)C)nnn3-c3c(Cl)cccc3Cl)cc2Br)cc1

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NR1H4 Q96RI1 7/20 0.58
HPGD P15428 3/20 0.37
NPSR1 Q6W5P4 2/20 0.37
KMT2A Q03164 3/20 0.36
MEN1 O00255 2/20 0.36
KDM4E B2RXH2 2/20 0.35
ALDH1A1 P00352 1/20 0.35
EGLN1 Q9GZT9 1/20 0.34
GAA P10253 2/20 0.34
CCNK O75909 1/20 0.34
CCND3 P30281 1/20 0.34
GSK3B P49841 1/20 0.34
CDK7 P50613 1/20 0.34
CDK9 P50750 1/20 0.34
CCNH P51946 1/20 0.34
CDK6 Q00534 1/20 0.34
CDK12 Q9NYV4 1/20 0.34
HSD17B10 Q99714 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.34
RXFP1 Q9HBX9 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
SCHEMBL3159287 0.93 NR1H4 (0.59) NR1H4CCNKCCND3GSK3BCDK7
SCHEMBL3165207 0.91 NR1H4 (0.60) NR1H4CCNKCCND3GSK3BCDK7
SCHEMBL498102 0.89 NR1H4 (0.60) NR1H4CCNKCCND3GSK3BCDK7
SCHEMBL3159934 0.84 NR1H4 (0.59) NR1H4ALDH1A1CCNKCCND3GSK3B
SCHEMBL497893 0.82 NR1H4 (0.60) NR1H4CCNKCCND3GSK3BCDK7
SCHEMBL3165576 0.81 NR1H4 (0.70) NR1H4
SCHEMBL498129 0.80 NR1H4 (0.68) NR1H4
SCHEMBL3155021 0.79 NR1H4 (0.67) NR1H4
SCHEMBL3168275 0.77 NR1H4 (0.64) NR1H4
SCHEMBL498243 0.76 NR1H4 (0.59) NR1H4KMT2AMEN1CCNKCCND3

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 11 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-8106077-B2 Compounds and methods for modulating FXR ELI LILLY AND COMPANY (US) 2012-01-31 US disclosed
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
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
US-20090093524-A1 COMPOUNDS AND METHODS FOR MODULATING FXR JPMORGAN CHASE BANK, N.A., AS SUCCESSOR COLLATERAL AGENT 2009-04-09 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
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
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 NR1H4 1/4885HPGD 672/4885NPSR1 744/4885

“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.