SCHEMBL5894801

SCHEMBL5894801

Nc1cc2c[n+]([O-])c[n+]([O-])c2cc1O

nearest known ligand 0.32

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.32
CYP3A4 P08684 1/20 0.32
GAA P10253 2/20 0.32
MAPT P10636 1/20 0.32
CA12 O43570 1/20 0.32
CA1 P00915 1/20 0.32
CA2 P00918 1/20 0.32
CA9 Q16790 1/20 0.32
HSD17B10 Q99714 1/20 0.31
THRB P10828 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
SCHEMBL5894841 0.85
SCHEMBL5894644 0.70 ALDH1A1 (0.31) ALDH1A1CYP3A4
SCHEMBL5894226 0.64 GAA (0.35) ALDH1A1CYP3A4GAAMAPTCA12
SCHEMBL5606122 0.63 ALDH1A1 (0.46) ALDH1A1CYP3A4GAAMAPTCA12
SCHEMBL5605839 0.63 ALDH1A1 (0.46) ALDH1A1CYP3A4GAAMAPTCA12
SCHEMBL5894313 0.63 ALDH1A1 (0.34) ALDH1A1CYP3A4GAAMAPTCA12
SCHEMBL13732876 0.61 ALDH1A1 (0.44) ALDH1A1CYP3A4GAAMAPTCA12
SCHEMBL5605453 0.61 ALDH1A1 (0.44) ALDH1A1CYP3A4GAAMAPTCA12
SCHEMBL5604970 0.61 ALDH1A1 (0.44) ALDH1A1CYP3A4GAAMAPTCA12
SCHEMBL5894621 0.61 EP300 (0.38) ALDH1A1GAAMAPTCA12CA1

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 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20060156485-A1 Keratin dyeing compounds, keratin dyeing compositions containing them, and use thereof THE PROCTER & GAMBLE COMPANY (US) 2006-07-20 US claimed
US-20060156485-A1 Keratin dyeing compounds, keratin dyeing compositions containing them, and use thereof THE PROCTER & GAMBLE COMPANY (US) 2006-07-20 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 (1 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-20060156485-A1 Keratin dyeing compounds, keratin dyeing compositions containing them, and use thereof KRT18, TUBB6, DNMT1 ALDH1A1 385/4885CYP3A4 526/4885GAA 3519/4885

“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.