SCHEMBL1680931

SCHEMBL1680931

NCc1ccn(OCc2ccccc2)c1

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
LOXL2 Q9Y4K0 2/20 0.45
MAOB P27338 2/20 0.43
IDO1 P14902 1/20 0.41
AGXT P21549 1/20 0.39
TSHR P16473 2/20 0.39
ALDH1A1 P00352 2/20 0.38
TAAR1 Q96RJ0 2/20 0.35
CA1 P00915 2/20 0.35
CA2 P00918 2/20 0.35
CA9 Q16790 2/20 0.35
DHFR P00374 3/20 0.35
SMN1; SMN2 Q16637 3/20 0.34
CA12 O43570 1/20 0.34
GAA P10253 1/20 0.34
MAPT P10636 1/20 0.34
MAOA P21397 1/20 0.34
RAB9A P51151 1/20 0.34
L3MBTL1 Q9Y468 1/20 0.34
CYP2A6 P11509 1/20 0.33
HTR2A P28223 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
SCHEMBL1680845 0.82 TSHR (0.45) IDO1AGXTTSHRALDH1A1CA1
SCHEMBL4903260 0.80 MAOB (0.43) MAOBIDO1AGXTTSHRALDH1A1
SCHEMBL4913335 0.78 TSHR (0.41) MAOBIDO1AGXTTSHRALDH1A1
SCHEMBL27792150 0.74 TSHR (0.50) IDO1AGXTTSHRALDH1A1CA1
SCHEMBL4906140 0.73 IDO1 (0.46) MAOBIDO1AGXTTSHRALDH1A1
SCHEMBL1680392 0.72 MAOA (0.44) MAOBIDO1TSHRALDH1A1SMN1; SMN2
SCHEMBL28325265 0.72 ALDH1A1 (0.49) IDO1AGXTTSHRALDH1A1CA1
SCHEMBL1680504 0.68 LOXL2 (0.50) LOXL2ALDH1A1TAAR1CA1CA2
SCHEMBL4912485 0.67 MAOB (0.41) MAOBIDO1AGXTTSHRALDH1A1
SCHEMBL4912600 0.67 IDO1 (0.39) MAOBIDO1AGXTTSHRALDH1A1

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 6 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-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
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 LOXL2 1131/4885MAOB 1175/4885IDO1 95/4885
US-20090227799-A1 Novel Antimalarial Agent Containing Heterocyclic Compound XPO1, THPO, G6PD LOXL2 3565/4885MAOB 2220/4885IDO1 1124/4885
US-20070105943-A1 Novel antifungal agent containing heterocyclic compound ERG28, DPM1, CYP51A1 LOXL2 1401/4885MAOB 1205/4885IDO1 115/4885

“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.