SCHEMBL1680672

SCHEMBL1680672

NCc1ccc(Cc2cccc(Cl)c2)o1

nearest known ligand 0.60

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
PNMT P11086 2/20 0.60
TAAR1 Q96RJ0 3/20 0.52
MAOB P27338 2/20 0.46
CYP3A4 P08684 2/20 0.46
IDO1 P14902 2/20 0.46
AGXT P21549 2/20 0.46
NOTUM Q6P988 1/20 0.44
HTR3E A5X5Y0 3/20 0.43
HTR3B O95264 3/20 0.43
HTR3A P46098 3/20 0.43
HTR3D Q70Z44 3/20 0.43
HTR3C Q8WXA8 3/20 0.43
AOC3 Q16853 1/20 0.41
DAO P14920 1/20 0.41
SOS1 Q07889 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
SCHEMBL1680634 0.81 TAAR1 (0.50) TAAR1MAOBIDO1AGXTDAO
SCHEMBL1680764 0.79 CYP2A6 (0.53) TAAR1CYP3A4NOTUM
SCHEMBL4485406 0.79 TAAR1 (0.51) PNMTTAAR1MAOBCYP3A4IDO1
Hydrochloric Acid SCHEMBL1169925 0.77 CYP2A6 (0.52) TAAR1MAOBCYP3A4
SCHEMBL29585607 0.76
SCHEMBL5311 0.76
SCHEMBL3300276 0.76 PNMT (0.65) PNMTTAAR1CYP3A4IDO1AGXT
SCHEMBL1680753 0.75 ALDH1A1 (0.47) PNMTTAAR1MAOBCYP3A4IDO1
Bromide SCHEMBL31513705 0.74 PNMT (0.95) PNMTTAAR1MAOBCYP3A4IDO1
Hydrochloric Acid SCHEMBL31185435 0.74 PNMT (0.95) PNMTTAAR1MAOBCYP3A4IDO1

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 PNMT 3150/4885TAAR1 2049/4885MAOB 1175/4885
US-20090227799-A1 Novel Antimalarial Agent Containing Heterocyclic Compound XPO1, THPO, G6PD PNMT 2882/4885TAAR1 2985/4885MAOB 2220/4885
US-20070105943-A1 Novel antifungal agent containing heterocyclic compound ERG28, DPM1, CYP51A1 PNMT 2872/4885TAAR1 2102/4885MAOB 1205/4885

“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.