SCHEMBL18699243

SCHEMBL18699243

COc1cc(OC)cc(OCCI)c1

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 1/20 0.52
AHR P35869 2/20 0.42
CYP1A1 P04798 5/20 0.41
CYP1B1 Q16678 5/20 0.41
MAPK1 P28482 1/20 0.40
CYP1A2 P05177 2/20 0.37
CYP2E1 P05181 2/20 0.37
CYP3A4 P08684 2/20 0.37
CYP2C8 P10632 2/20 0.37
CYP2D6 P10635 2/20 0.37
CYP2A6 P11509 2/20 0.37
CYP2C9 P11712 2/20 0.37
CYP4B1 P13584 2/20 0.37
CYP2B6 P20813 2/20 0.37
CYP3A5 P20815 2/20 0.37
CYP2A7 P20853 2/20 0.37
CYP3A7 P24462 2/20 0.37
CYP2F1 P24903 2/20 0.37
CYP2C18 P33260 2/20 0.37
CYP2C19 P33261 2/20 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
SCHEMBL10757339 0.78 ALDH1A1 (0.55) ALDH1A1AHRCYP1A1CYP1B1MAPK1
SCHEMBL12963416 0.78 ALDH1A1 (0.55) ALDH1A1AHRCYP1A1CYP1B1MAPK1
SCHEMBL4168797 0.78 ALDH1A1 (0.55) ALDH1A1AHRCYP1A1CYP1B1MAPK1
SCHEMBL13918745 0.78 ALDH1A1 (0.55) ALDH1A1AHRCYP1A1CYP1B1MAPK1
SCHEMBL23457915 0.76 AHR (0.65) ALDH1A1AHRCYP3A4CYP2D6FFAR1
SCHEMBL8908947 0.76 ALDH1A1 (0.52) ALDH1A1AHRCYP1A1CYP1B1MAPK1
SCHEMBL5726046 0.76 ALDH1A1 (0.52) ALDH1A1AHRCYP1A1CYP1B1MAPK1
SCHEMBL6481956 0.76 ALDH1A1 (0.52) ALDH1A1AHRCYP1A1CYP1B1MAPK1
SCHEMBL10458203 0.76 APP (0.55) ALDH1A1AHRCYP1A1CYP1B1MAPK1
SCHEMBL9041156 0.76 ALDH1A1 (0.52) ALDH1A1AHRCYP1A1CYP1B1MAPK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10004722-B2 Method for treating hepatic encephalopathy or a disease associated with free radical mediate stress and oxidative stress with novel functionalized 1,3-benzene diols KANNALIFE SCIENCES, INC. (US) 2018-06-26 US disclosed
EP-2707776-B1 POSITIVE RESIST COMPOSITION, AND RESIST FILM, RESIST-COATED MASK BLANK AND RESIST PATTERN FORMING METHOD EACH USING THE COMPOSITION FUJIFILM CORP (JP) 2017-07-19 EP disclosed
US-20170157097-A1 METHOD FOR TREATING HEPATIC ENCEPHALOPATHY OR A DISEASE ASSOCIATED WITH FREE RADICAL MEDIATE STRESS AND OXIDATIVE STRESS WITH NOVEL FUNCTIONALIZED 1,3-BENZENE DIOLS KANNALIFE SCIENCES, INC. 2017-06-08 US disclosed
US-9611213-B2 Functionalized 1,3-benzene diols and their method of use for the treatment of hepatic encephalopathy KANNALIFE SCIENCES, INC. (US) 2017-04-04 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-20170157097-A1 METHOD FOR TREATING HEPATIC ENCEPHALOPATHY OR A DISEASE ASSOCIATED WITH FREE RADICAL MEDIATE STRESS AND OXIDATIVE STRESS WITH NOVEL FUNCTIONALIZED 1,3-BENZENE DIOLS TXNRD2, KEAP1, GOT2 ALDH1A1 195/4885AHR 668/4885CYP1A1 311/4885
US-10004722-B2 Method for treating hepatic encephalopathy or a disease associated with free radical mediate stress and oxidative stress with novel functionalized 1,3-benzene diols TXNRD2, KEAP1, GOT2 ALDH1A1 195/4885AHR 668/4885CYP1A1 311/4885

“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.