SCHEMBL1504541

SCHEMBL1504541

CC(N)c1nc(-c2ccc(F)cc2)c[nH]1

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.39
ALOX5 P09917 1/20 0.39
RAB9A P51151 1/20 0.39
MAPK1 P28482 2/20 0.36
KDM4E B2RXH2 1/20 0.34
L3MBTL1 Q9Y468 1/20 0.34
KDM5B Q9UGL1 2/20 0.33
TRPV3 Q8NET8 1/20 0.33
ADORA2A P29274 1/20 0.33
ADORA1 P30542 1/20 0.33
PDGFRB P09619 1/20 0.33
RAD51 Q06609 1/20 0.33
CYP17A1 P05093 1/20 0.33
CYP3A4 P08684 1/20 0.33
CDC7 O00311 1/20 0.33
PIM1 P11309 1/20 0.33
GSK3B P49841 1/20 0.33
HIPK2 Q9H2X6 1/20 0.33
CLK4 Q9HAZ1 1/20 0.33
TLR8 Q9NR97 1/20 0.33

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
SCHEMBL12833114 1.00 ALDH1A1 (0.39) ALDH1A1ALOX5RAB9AMAPK1KDM4E
SCHEMBL19398564 0.86 MAPK1 (0.38) ALDH1A1ALOX5RAB9AMAPK1L3MBTL1
SCHEMBL1505266 0.83 MAPT (0.38) ALDH1A1RAB9AKDM4EADORA2AADORA1
SCHEMBL12506974 0.83 ADORA2A (0.39) ALDH1A1RAB9AKDM4EL3MBTL1ADORA2A
SCHEMBL1929144 0.83 ADORA2A (0.39) ALDH1A1RAB9AKDM4EL3MBTL1ADORA2A
SCHEMBL1505257 0.83 ADORA2A (0.39) ALDH1A1RAB9AKDM4EL3MBTL1ADORA2A
SCHEMBL1294099 0.82 CYP1A2 (0.37) ALDH1A1RAB9AKDM4EPDGFRBGSK3B
SCHEMBL1759052 0.82 CYP1A2 (0.37) ALDH1A1RAB9AKDM4EPDGFRBGSK3B
Hydrochloric Acid SCHEMBL19329630 0.81 ADORA1 (0.38) ALDH1A1RAB9AKDM4EL3MBTL1ADORA2A
SCHEMBL1927811 0.78 RPS6KB1 (0.35) ALDH1A1ALOX5RAB9AMAPK1KDM4E

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 30 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3112352-B1 OPIOID RECEPTOR MODULATORS JANSSEN PHARMACEUTICA NV (BE) 2018-11-21 EP disclosed
US-20180325870-A1 NOVEL COMPOUNDS AS OPIOID RECEPTOR MODULATORS JANSSEN PHARMACEUTICA, N.V. (BE) 2018-11-15 US disclosed
US-9700542-B2 Compounds as opioid receptor modulators JANSSEN PHARMACEUTICA NV (BE) 2017-07-11 US disclosed
EP-3112352-A1 OPIOID RECEPTOR MODULATORS Janssen Pharmaceutica NV (BE) 2017-01-04 EP disclosed
EP-2653465-B1 Opioid receptor modulators JANSSEN PHARMACEUTICA NV (BE) 2016-07-13 EP disclosed
US-20160030393-A1 NOVEL COMPOUNDS AS OPIOID RECEPTOR MODULATORS JANSSEN PHARMACEUTICA NV (BE) 2016-02-04 US disclosed
US-9205076-B2 Compounds as opioid receptor modulators JANSSEN PHARMACEUTICA, N.V. (BE) 2015-12-08 US disclosed
EP-2573068-B9 Process for preparing intermediates of compounds useful as opioid receptor modulators JANSSEN PHARMACEUTICA NV (BE) 2015-08-26 EP disclosed
EP-2573068-B1 Process for preparing intermediates of compounds useful as opioid receptor modulators JANSSEN PHARMACEUTICA NV (BE) 2014-12-31 EP disclosed
US-20140256779-A1 NOVEL COMPOUNDS AS OPIOID RECEPTOR MODULATORS JANNSEN PHARMACEUTICA, N.V. (BE) 2014-09-11 US disclosed
EP-1725537-B1 NOVEL COMPOUNDS AS OPIOID RECEPTOR MODULATORS JANSSEN PHARMACEUTICA NV (BE) 2011-07-13 EP disclosed
EP-2298744-A2 Opioid receptor modulators Janssen Pharmaceutica NV (BE) 2011-03-23 EP disclosed
US-20100324051-A1 NOVEL COMPOUNDS AS OPIOID RECEPTOR MODULATORS JANSSEN PHARMACEUTICA, N.V. (BE) 2010-12-23 US disclosed
US-7786158-B2 pain relievers; gastrointestinal disorders; inflammatory bowel disease, diarrhea, motility disorders; aminoacetamide derivatives substituted with an imidazole; 5-(([2-Amino-3-(4-carbamoyl-2,6-dimethyl-phenyl)-propionyl]-[1-(4-phenyl-1H-imidazol-2-yl)-ethyl]-amino)-methyl)-2-methoxy-benzoic acid JANSSEN PHARMACEUTICA N.V. (BE) 2010-08-31 US disclosed
US-7741356-B2 use as pain relievers, gastrointestinal disorders such as inflammatory bowel disease; compounds are aminoacetamide derivatives substituted with an imidazole; 5-(([2-Amino-3-(4-carbamoyl-2,6-dimethyl-phenyl)-propionyl]-[1-(4-phenyl-1H-imidazol-2-yl)-ethyl]-amino)-methyl)-2-methoxy-benzoic acid for example JANSSEN PHARMACEUTICA N.V. (BE) 2010-06-22 US disclosed
US-20080096888-A1 pain relievers; gastrointestinal disorders; inflammatory bowel disease, diarrhea, motility disorders; aminoacetamide derivatives substituted with an imidazole; 5-(([2-Amino-3-(4-carbamoyl-2,6-dimethyl-phenyl)-propionyl]-[1-(4-phenyl-1H-imidazol-2-yl)-ethyl]-amino)-methyl)-2-methoxy-benzoic acid JANSSEN PHARMACEUTICA, N.V. (BE) 2008-04-24 US disclosed
CN-1950342-A Novel compounds as opioid receptor modulators JANSSEN PHARMACEUTICA NV (BE) 2007-04-18 CN disclosed
EP-1725537-A1 NOVEL COMPOUNDS AS OPIOID RECEPTOR MODULATORS JANSSEN PHARMACEUTICA N.V. (BE) 2006-11-29 EP disclosed
WO-2005090315-A1 NOVEL COMPOUNDS AS OPIOID RECEPTOR MODULATORS JANSSEN PHARMACEUTICA, N. V. (BE) 2005-09-29 WO disclosed
US-20050203143-A1 use as pain relievers, gastrointestinal disorders such as inflammatory bowel disease; compounds are aminoacetamide derivatives substituted with an imidazole; 5-(([2-Amino-3-(4-carbamoyl-2,6-dimethyl-phenyl)-propionyl]-[1-(4-phenyl-1H-imidazol-2-yl)-ethyl]-amino)-methyl)-2-methoxy-benzoic acid for example JANSSEN PHARMACEUTICA, N. V. (BE) 2005-09-15 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 (6 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-20050203143-A1 use as pain relievers, gastrointestinal disorders such as inflammatory bowel disease; compounds are aminoacetamide derivatives substituted with an imidazole; 5-(([2-Amino-3-(4-carbamoyl-2,6-dimethyl-phenyl)-propionyl]-[1-(4-phenyl-1H-imidazol-2-yl)-ethyl]-amino)-methyl)-2-methoxy-benzoic acid for example OPRK1, OPRM1, OPRL1 ALDH1A1 982/4885ALOX5 307/4885RAB9A 2830/4885
US-20100324051-A1 NOVEL COMPOUNDS AS OPIOID RECEPTOR MODULATORS OPRM1, OPRK1, OPRL1 ALDH1A1 770/4885ALOX5 812/4885RAB9A 1077/4885
US-20160030393-A1 NOVEL COMPOUNDS AS OPIOID RECEPTOR MODULATORS OPRM1, OPRK1, OPRL1 ALDH1A1 770/4885ALOX5 812/4885RAB9A 1077/4885
US-20080096888-A1 pain relievers; gastrointestinal disorders; inflammatory bowel disease, diarrhea, motility disorders; aminoacetamide derivatives substituted with an imidazole; 5-(([2-Amino-3-(4-carbamoyl-2,6-dimethyl-phenyl)-propionyl]-[1-(4-phenyl-1H-imidazol-2-yl)-ethyl]-amino)-methyl)-2-methoxy-benzoic acid OPRK1, OPRM1, OPRL1 ALDH1A1 1178/4885ALOX5 522/4885RAB9A 2240/4885
US-20140256779-A1 NOVEL COMPOUNDS AS OPIOID RECEPTOR MODULATORS OPRM1, OPRK1, OPRL1 ALDH1A1 770/4885ALOX5 812/4885RAB9A 1077/4885
US-20180325870-A1 NOVEL COMPOUNDS AS OPIOID RECEPTOR MODULATORS OPRM1, OPRK1, OPRL1 ALDH1A1 770/4885ALOX5 812/4885RAB9A 1077/4885

“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.