SCHEMBL498267

SCHEMBL498267

COC(=O)c1ccc(-c2ccc(OC)cc2[N+](=O)[O-])cc1

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 2/20 0.54
CYP1A2 P05177 1/20 0.54
CYP2D6 P10635 1/20 0.54
CYP2C9 P11712 1/20 0.54
CYP2C19 P33261 1/20 0.54
MAPT P10636 6/20 0.53
ALDH1A1 P00352 3/20 0.53
CA1 P00915 1/20 0.53
CA2 P00918 1/20 0.53
AKR1C3 P42330 2/20 0.52
AKR1C2 P52895 2/20 0.52
ERN1 O75460 1/20 0.51
MEN1 O00255 1/20 0.51
KMT2A Q03164 1/20 0.51
SMN1; SMN2 Q16637 2/20 0.50
MAPK1 P28482 2/20 0.50
NPC1 O15118 1/20 0.50
RAB9A P51151 1/20 0.50
POLB P06746 1/20 0.49
VCAM1 P19320 1/20 0.48

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
SCHEMBL4726931 0.89 VCAM1 (0.59) KDM4ECYP1A2CYP2D6CYP2C9CYP2C19
SCHEMBL29708208 0.89 VCAM1 (0.59) KDM4ECYP1A2CYP2D6CYP2C9CYP2C19
SCHEMBL19010023 0.87 ERN1 (0.61) MAPTCA1CA2ERN1MEN1
SCHEMBL2336139 0.85 HTR7 (0.56) KDM4ECYP1A2CYP2D6CYP2C9CYP2C19
SCHEMBL497490 0.85 ERN1 (0.55) MAPTCA1CA2ERN1MEN1
SCHEMBL2949599 0.84 ERN1 (0.51) MAPTERN1MEN1KMT2AMAPK1
SCHEMBL27530424 0.83 MAPT (0.67) KDM4EMAPTALDH1A1MEN1KMT2A
SCHEMBL11188343 0.83 HTR7 (0.54) KDM4ECYP1A2CYP2D6CYP2C9CYP2C19
SCHEMBL5147211 0.82 MAPT (0.54) KDM4ECYP1A2CYP2C9CYP2C19MAPT
SCHEMBL18980914 0.82 ERN1 (0.49) MAPTALDH1A1ERN1MEN1KMT2A

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 10 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-2029547-B1 FXR AGONISTS LILLY CO ELI (US) 2010-04-28 EP 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
EP-2029547-A1 FXR AGONISTS ELI LILLY AND COMPANY (US) 2009-03-04 EP disclosed
EP-2029558-A2 COMPOUNDS AND METHODS FOR MODULATING FXR ELI LILLY AND COMPANY (US) 2009-03-04 EP disclosed
WO-2007140183-A1 FXR AGONISTS 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 (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 KDM4E 4469/4885CYP1A2 328/4885CYP2D6 712/4885
US-20090093524-A1 COMPOUNDS AND METHODS FOR MODULATING FXR NR1H4, SLC10A1, FXR1 KDM4E 4134/4885CYP1A2 418/4885CYP2D6 856/4885

“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.