SCHEMBL1680776

SCHEMBL1680776

COCOc1cc(C#N)ccc1OCc1ccccc1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAOB P27338 2/20 0.53
MRGPRX4 Q96LA9 6/20 0.48
PTGER1 P34995 1/20 0.45
NPC1 O15118 2/20 0.45
RAB9A P51151 2/20 0.45
MAPT P10636 1/20 0.45
TSHR P16473 1/20 0.45
HPGD P15428 2/20 0.42
ALDH1A1 P00352 2/20 0.42
KDM4E B2RXH2 1/20 0.42
POLB P06746 1/20 0.42
ALOX15 P16050 1/20 0.42
MAPK1 P28482 1/20 0.42
HSD17B10 Q99714 1/20 0.42
AR P10275 1/20 0.42
SMN1; SMN2 Q16637 1/20 0.41
CYP19A1 P11511 1/20 0.41
CYP11B1 P15538 1/20 0.41
CYP11B2 P19099 1/20 0.41
GABRG2 P18507 1/20 0.41

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
SCHEMBL6766128 0.87 MAOB (0.57) MAOBMRGPRX4NPC1RAB9AMAPT
SCHEMBL3490042 0.87 MAOB (0.57) MAOBMRGPRX4NPC1RAB9AMAPT
SCHEMBL15170403 0.87 AR (0.45) MRGPRX4MAPTAR
SCHEMBL70797 0.81 MAOB (0.60) MAOBMRGPRX4MAPTMAPK1AR
SCHEMBL7477463 0.81 MRGPRX4 (0.52) MAOBMRGPRX4PTGER1NPC1RAB9A
SCHEMBL6873428 0.81 MAOB (0.53) MAOBMRGPRX4PTGER1HPGDKDM4E
SCHEMBL1734101 0.81 AR (0.54) MAPTALDH1A1AR
SCHEMBL6202378 0.80 MAPT (0.60) MRGPRX4MAPTMAPK1
SCHEMBL2573943 0.80 MAOB (0.51) MAOBMRGPRX4PTGER1CYP19A1CYP11B1
Hydrochloric Acid SCHEMBL6874751 0.80 MAOB (0.51) MAOBMRGPRX4PTGER1HPGDKDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110195999-A1 NOVEL ANTIFUNGAL AGENT CONTAINING HETEROCYCLIC COMPOUND NAKAMOTO KAZUTAKA 2011-08-11 US disclosed
US-20110195999-A1 NOVEL ANTIFUNGAL AGENT CONTAINING HETEROCYCLIC COMPOUND NAKAMOTO KAZUTAKA 2011-08-11 US disclosed
US-7932272-B2 Antifungal agent containing heterocyclic compound EISAI R&D MANAGEMENT CO., LTD. (JP) 2011-04-26 US disclosed
US-7932272-B2 Antifungal agent containing heterocyclic compound EISAI R&D MANAGEMENT CO., LTD. (JP) 2011-04-26 US disclosed
US-20090227799-A1 Novel Antimalarial Agent Containing Heterocyclic Compound EISAI R&D MANAGEMENT CO., LTD. (JP) 2009-09-10 US disclosed
US-20070105943-A1 Novel antifungal agent containing heterocyclic compound EISAI R&D MANAGEMENT CO., LTD. (JP) 2007-05-10 US disclosed
US-20070105943-A1 Novel antifungal agent containing heterocyclic compound EISAI R&D MANAGEMENT CO., LTD. (JP) 2007-05-10 US disclosed
EP-1782811-A1 NOVEL ANTIMALARIA AGENT CONTAINING HETEROCYCLIC COMPOUND Eisai R&D Management Co., Ltd. (JP) 2007-05-09 EP disclosed
EP-1669348-A1 NOVEL ANTIFUNGAL AGENT COMPRISING HETEROCYCLIC COMPOUND Eisai Co., Ltd. (JP) 2006-06-14 EP 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-20110195999-A1 NOVEL ANTIFUNGAL AGENT CONTAINING HETEROCYCLIC COMPOUND ERG28, CYP51A1, XPO1 MAOB 1175/4885MRGPRX4 240/4885PTGER1 3057/4885
US-20090227799-A1 Novel Antimalarial Agent Containing Heterocyclic Compound XPO1, THPO, G6PD MAOB 2220/4885MRGPRX4 50/4885PTGER1 2252/4885
US-20070105943-A1 Novel antifungal agent containing heterocyclic compound ERG28, DPM1, CYP51A1 MAOB 1205/4885MRGPRX4 277/4885PTGER1 2993/4885

“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.