SCHEMBL406112

SCHEMBL406112

COc1ccc(CNc2c([N+](=O)[O-])cnc3ccc(Cl)cc23)c(OC)c1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 9/20 0.44
CYP3A4 P08684 9/20 0.44
CYP2C19 P33261 9/20 0.44
ALDH1A1 P00352 9/20 0.44
CYP2D6 P10635 8/20 0.44
TSHR P16473 7/20 0.44
HSD17B10 Q99714 7/20 0.44
CYP2C9 P11712 4/20 0.44
HIF1A Q16665 3/20 0.44
TDP1 Q9NUW8 2/20 0.44
CLK4 Q9HAZ1 8/20 0.43
LMNA P02545 8/20 0.43
MAPT P10636 4/20 0.43
MAPK1 P28482 4/20 0.42
USP2 O75604 4/20 0.42
ERBB2 P04626 1/20 0.42
PRKACA P17612 1/20 0.42
RPS6KB1 P23443 1/20 0.42
GSK3A P49840 1/20 0.42
GSK3B P49841 1/20 0.42

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
SCHEMBL24244114 0.89 ALDH1A1 (0.44) CYP1A2CYP3A4CYP2C19ALDH1A1CYP2D6
SCHEMBL18658926 0.86 CCRL2 (0.44) CYP1A2CYP3A4CYP2C19ALDH1A1CYP2D6
SCHEMBL405952 0.83 DHFR (0.49) CYP1A2CYP3A4CYP2C19ALDH1A1CYP2D6
SCHEMBL23421080 0.83 MAPT (0.43) CYP1A2CYP3A4CYP2C19ALDH1A1CYP2D6
SCHEMBL24244127 0.79 LMNA (0.40) ALDH1A1TDP1LMNAMAPTMAPK1
SCHEMBL24244113 0.79 ALDH1A1 (0.42) CYP1A2CYP3A4CYP2C19ALDH1A1CYP2D6
SCHEMBL30443923 0.79 CYP1A2 (0.50) CYP1A2CYP3A4CYP2C19ALDH1A1CYP2D6
SCHEMBL25192890 0.79 CYP1A2 (0.50) CYP1A2CYP3A4CYP2C19ALDH1A1CYP2D6
SCHEMBL1846677 0.77 DHFR (0.49) CYP1A2CYP3A4CYP2C19ALDH1A1CYP2D6
SCHEMBL13859971 0.74 DHFR (0.51) CYP1A2CYP3A4CYP2C19ALDH1A1CYP2D6

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 12 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120065187-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE ALCON RESEARCH, LTD (US) 2012-03-15 US disclosed
US-20120065187-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE ALCON RESEARCH, LTD (US) 2012-03-15 US disclosed
US-20120065187-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE ALCON RESEARCH, LTD (US) 2012-03-15 US disclosed
US-20110257137-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE KALYPSYS, INC. (US) 2011-10-20 US disclosed
US-20110257137-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE KALYPSYS, INC. (US) 2011-10-20 US disclosed
US-20110257137-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE KALYPSYS, INC. (US) 2011-10-20 US disclosed
WO-2011112731-A2 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE KALYPSYS, INC. (US) 2011-09-15 WO disclosed
EP-2324029-A2 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE Kalypsys, Inc. (US) 2011-05-25 EP disclosed
US-20100120741-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE KALYPSYS, INC. (US) 2010-05-13 US disclosed
US-20100120741-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE KALYPSYS, INC. (US) 2010-05-13 US disclosed
US-20100120741-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE KALYPSYS, INC. (US) 2010-05-13 US disclosed
WO-2010030785-A2 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE KALYPSYS INC. (US) 2010-03-18 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 (3 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-20100120741-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE HRH4, HRH3, HRH2 CYP1A2 2609/4885CYP3A4 2376/4885CYP2C19 1732/4885
US-20120065187-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE HRH4, HRH3, HRH2 CYP1A2 2609/4885CYP3A4 2376/4885CYP2C19 1732/4885
US-20110257137-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE HRH4, HRH3, HRH2 CYP1A2 2609/4885CYP3A4 2376/4885CYP2C19 1732/4885

“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.