SCHEMBL1680847

SCHEMBL1680847

O=C(NCc1ccc(Oc2ccccc2)s1)c1cnc2c(c1)CCN2

nearest known ligand 0.43

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
NNMT P40261 2/20 0.43
MAPK14 Q16539 3/20 0.41
ROCK2 O75116 1/20 0.40
SLC8A1 P32418 9/20 0.39
LMNA P02545 1/20 0.38
CYP3A4 P08684 1/20 0.38
HTT P42858 1/20 0.38
MMP13 P45452 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.38
GRM5 P41594 1/20 0.37
ALDH1A1 P00352 1/20 0.35

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
SCHEMBL12352709 0.83 MAPK14 (0.42) MAPK14ROCK2LMNACYP3A4HTT
SCHEMBL13138799 0.79 NNMT (0.54) NNMTROCK2LMNAHTTMMP13
SCHEMBL12808405 0.78 MAPK14 (0.40) MAPK14ROCK2SLC8A1LMNACYP3A4
SCHEMBL1680994 0.78 NAMPT (0.55) MAPK14LMNAALDH1A1
SCHEMBL1681068 0.77 HPGD (0.42) MAPK14LMNACYP3A4HTTMMP13
SCHEMBL1680902 0.76 SLC8A1 (0.49) MAPK14SLC8A1LMNACYP3A4HTT
SCHEMBL1680509 0.76 EPHX2 (0.49) MAPK14LMNACYP3A4HTTMMP13
SCHEMBL1680549 0.76 ALDH1A1 (0.41) MAPK14LMNACYP3A4HTTMMP13
SCHEMBL1680775 0.76 PSMD14 (0.42) MAPK14LMNACYP3A4HTTMMP13
SCHEMBL1681139 0.74 MAPK14 (0.46) NNMTMAPK14LMNACYP3A4HTT

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-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-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

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (2 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 NNMT 2735/4885MAPK14 2815/4885ROCK2 3999/4885
US-20070105943-A1 Novel antifungal agent containing heterocyclic compound ERG28, DPM1, CYP51A1 NNMT 2622/4885MAPK14 3031/4885ROCK2 4058/4885

“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.