SCHEMBL5894609

SCHEMBL5894609

COc1cc(OC)c2cc[n+]([O-])cc2c1

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP1A1 P04798 5/20 0.39
CYP1B1 Q16678 5/20 0.39
CYP1A2 P05177 5/20 0.39
RAD52 P43351 1/20 0.38
BCHE P06276 2/20 0.38
ACHE P22303 2/20 0.38
CYP3A4 P08684 3/20 0.37
KDM4E B2RXH2 2/20 0.37
ALDH1A1 P00352 2/20 0.37
HPGD P15428 2/20 0.37
HSD17B10 Q99714 2/20 0.37
GLA P06280 1/20 0.37
L3MBTL1 Q9Y468 1/20 0.37
CA12 O43570 1/20 0.37
CA1 P00915 1/20 0.37
CA2 P00918 1/20 0.37
CA7 P43166 1/20 0.37
CA9 Q16790 1/20 0.37
CA14 Q9ULX7 1/20 0.37
PDE10A Q9Y233 1/20 0.37

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
SCHEMBL5894788 0.88 CYP3A4 (0.41) CYP1A1CYP1B1CYP1A2RAD52BCHE
SCHEMBL9625282 0.80 MAPK1 (0.42) CYP1A1CYP1B1RAD52BCHEACHE
SCHEMBL1412043 0.77 CYP2A6 (0.52) CYP1A2ACHEKDM4EL3MBTL1CYP2A6
SCHEMBL754022 0.76 ACHE (0.46) BCHEACHEGPR84NQO1
Hydrochloric Acid SCHEMBL1204605 0.75 CYP2A6 (0.50) CYP1A2ACHEKDM4EL3MBTL1CYP2A6
SCHEMBL22093950 0.75 CYP2A6 (0.55) CYP1A2ACHEKDM4EL3MBTL1CYP2A6
SCHEMBL30853167 0.75 CYP2A6 (0.55) CYP1A2ACHEKDM4EL3MBTL1CYP2A6
Hydrochloric Acid SCHEMBL6434858 0.74 CYP2A6 (0.53) CYP1A2ACHEKDM4EL3MBTL1CYP2A6
SCHEMBL22396479 0.73 ACHE (0.35) CYP1A2RAD52BCHEACHECYP3A4
SCHEMBL16431790 0.73 AXL (0.38) BCHEACHECYP3A4KDM4EALDH1A1

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 CYP1A1 174/4885CYP1B1 58/4885CYP1A2 539/4885

“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.