SCHEMBL13327495

SCHEMBL13327495

CCOC(=O)CC1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3

nearest known ligand 0.49

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
KCNH2 Q12809 2/20 0.49
CYP3A4 P08684 1/20 0.46
CYP2C9 P11712 1/20 0.46
CYP2C19 P33261 1/20 0.46
EPHX2 P34913 2/20 0.32
EGFR P00533 1/20 0.31
LMNA P02545 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
SCHEMBL17189477 0.93 KCNH2 (0.59) KCNH2CYP3A4CYP2C9CYP2C19EPHX2
SCHEMBL13327500 0.87 KCNH2 (0.54) KCNH2CYP3A4CYP2C9CYP2C19EGFR
SCHEMBL15787056 0.83 KCNH2 (0.55) KCNH2CYP3A4CYP2C9CYP2C19EGFR
SCHEMBL15787055 0.83 KCNH2 (0.55) KCNH2CYP3A4CYP2C9CYP2C19EGFR
SCHEMBL3315259 0.81 TDP1 (0.37) KCNH2
SCHEMBL3311175 0.81 TDP1 (0.37) KCNH2
SCHEMBL27178897 0.81 KCNH2 (0.55) KCNH2CYP3A4CYP2C9CYP2C19EGFR
SCHEMBL13327510 0.81 KCNH2 (0.55) KCNH2CYP3A4CYP2C9CYP2C19EGFR
SCHEMBL13327576 0.81 KCNH2 (0.51) KCNH2CYP3A4CYP2C9CYP2C19EGFR
SCHEMBL13182631 0.80 KCNH2 (0.64) KCNH2CYP3A4CYP2C9CYP2C19EGFR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130023551-A1 DISPIRO TETRAOXANE COMPOUNDS LIVERPOOL SCHOOL OF TROPICAL MEDICINE (GB) 2013-01-24 US disclosed
US-20130023551-A1 DISPIRO TETRAOXANE COMPOUNDS LIVERPOOL SCHOOL OF TROPICAL MEDICINE (GB) 2013-01-24 US disclosed
US-20100113436-A1 DISPIRO TETRAOXANE COMPOUNDS AND THEIR USE IN THE TREATMENT OF MALARIA AND/OR CANCER LIVERPOOL SCHOOL OF TROPICAL MEDICINE (GB) 2010-05-06 US disclosed
US-20100113436-A1 DISPIRO TETRAOXANE COMPOUNDS AND THEIR USE IN THE TREATMENT OF MALARIA AND/OR CANCER LIVERPOOL SCHOOL OF TROPICAL MEDICINE (GB) 2010-05-06 US disclosed
WO-2008038030-A2 DISPIRO TETRAOXANE COMPOUNDS AND THEIR USE IN THE TREATMENT OF MALARIA AND/OR CANCER LIVERPOOL SCHOOL OF TROPICAL MEDICINE (GB) 2008-04-03 WO 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-20100113436-A1 DISPIRO TETRAOXANE COMPOUNDS AND THEIR USE IN THE TREATMENT OF MALARIA AND/OR CANCER NR1H2, NR1H3, NR1I2 KCNH2 3497/4885CYP3A4 88/4885CYP2C9 294/4885
US-20130023551-A1 DISPIRO TETRAOXANE COMPOUNDS NR1H3, NR1H2, NR1I2 KCNH2 2334/4885CYP3A4 93/4885CYP2C9 293/4885

“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.