SCHEMBL1680314

SCHEMBL1680314

NCCNc1ccc(C(=O)NCc2ccc(Oc3ccccc3)s2)c(N)n1

nearest known ligand 0.40

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
MAPK8 P45983 3/20 0.35
LOX P28300 3/20 0.34
LOXL2 Q9Y4K0 3/20 0.34
KLKB1 P03952 2/20 0.33
MAPK14 Q16539 1/20 0.33
GALR3 O60755 1/20 0.33
NR2F2 P24468 1/20 0.33
ALDH1A1 P00352 2/20 0.33
L3MBTL1 Q9Y468 2/20 0.33
TDP1 Q9NUW8 2/20 0.33
GAA P10253 1/20 0.33
HPGD P15428 1/20 0.33
HTT P42858 1/20 0.33
ATM Q13315 1/20 0.33
CA2 P00918 1/20 0.32
CA4 P22748 1/20 0.32

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
SCHEMBL1680862 0.92 MAPK8 (0.35) MAPK8LOXLOXL2KLKB1MAPK14
SCHEMBL1680895 0.91 CCNA2 (0.38) MAPK8KLKB1GALR3NR2F2ALDH1A1
SCHEMBL1680984 0.89 MAPK8 (0.35) MAPK8LOXLOXL2KLKB1MAPK14
SCHEMBL1681018 0.89 MAPK8 (0.42) MAPK8MAPK14GALR3NR2F2ALDH1A1
SCHEMBL1681063 0.89 CCNA2 (0.36) MAPK8LOXLOXL2KLKB1MAPK14
SCHEMBL2313169 0.89 KLKB1 (0.33) MAPK8KLKB1MAPK14GALR3NR2F2
SCHEMBL1681144 0.88 PPARG (0.36) MAPK8LOXL2KLKB1ALDH1A1HPGD
SCHEMBL1681061 0.88 MAPK8 (0.33) MAPK8LOXLOXL2KLKB1MAPK14
SCHEMBL1680840 0.87 KLKB1 (0.39) MAPK8KLKB1MAPK14GALR3NR2F2
SCHEMBL1681209 0.87 MAPK14 (0.44) MAPK8MAPK14ALDH1A1L3MBTL1TDP1

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-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-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-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
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 MAPK8 2211/4885LOX 1881/4885LOXL2 1131/4885
US-20090227799-A1 Novel Antimalarial Agent Containing Heterocyclic Compound XPO1, THPO, G6PD MAPK8 2935/4885LOX 3392/4885LOXL2 3565/4885
US-20070105943-A1 Novel antifungal agent containing heterocyclic compound ERG28, DPM1, CYP51A1 MAPK8 2317/4885LOX 2211/4885LOXL2 1401/4885

“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.