SCHEMBL1680558

SCHEMBL1680558

NCc1ccc(C=C(C2CC2)C2CC2)s1

nearest known ligand 0.36

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
LOX P28300 4/20 0.36
LOXL2 Q9Y4K0 1/20 0.36
ALDH1A1 P00352 2/20 0.34
MAPT P10636 2/20 0.34
L3MBTL1 Q9Y468 1/20 0.34
CYP2E1 P05181 3/20 0.33
CYP3A4 P08684 3/20 0.33
CYP2A6 P11509 3/20 0.33
CYP2C9 P11712 2/20 0.33
CYP2B6 P20813 2/20 0.33
CYP2C19 P33261 2/20 0.33
LTA4H P09960 1/20 0.32
MEN1 O00255 1/20 0.31
POLB P06746 1/20 0.31
KMT2A Q03164 1/20 0.31
NPSR1 Q6W5P4 1/20 0.31
CYP1A2 P05177 1/20 0.30
CYP2C8 P10632 1/20 0.30
CYP2D6 P10635 1/20 0.30

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
SCHEMBL1680891 0.74 ALDH1A1 (0.41) LOXLOXL2ALDH1A1MAPTL3MBTL1
SCHEMBL1680452 0.70 LOX (0.37) LOXLOXL2CYP2E1CYP3A4CYP2A6
SCHEMBL14895460 0.68 CYP2E1 (0.38) LOXLOXL2ALDH1A1MAPTL3MBTL1
SCHEMBL8125451 0.64 CYP2E1 (0.38) LOXLOXL2ALDH1A1MAPTCYP2E1
SCHEMBL25388986 0.63 LOX (0.43) LOXLOXL2ALDH1A1MAPTCYP2E1
SCHEMBL30758566 0.61 LTA4H (0.41) LOXALDH1A1MAPTL3MBTL1LTA4H
SCHEMBL7357714 0.60
SCHEMBL353636 0.60
SCHEMBL29574366 0.58 LTA4H (0.68) LOXLOXL2ALDH1A1MAPTCYP2E1
Hydrochloric Acid SCHEMBL719171 0.58

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 LOX 1881/4885LOXL2 1131/4885ALDH1A1 1677/4885
US-20090227799-A1 Novel Antimalarial Agent Containing Heterocyclic Compound XPO1, THPO, G6PD LOX 3392/4885LOXL2 3565/4885ALDH1A1 1926/4885
US-20070105943-A1 Novel antifungal agent containing heterocyclic compound ERG28, DPM1, CYP51A1 LOX 2211/4885LOXL2 1401/4885ALDH1A1 1459/4885

“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.