SCHEMBL880933

SCHEMBL880933

COc1ccc2c(c1)C=C(c1cc(C(F)(F)F)ccc1N1CCOCC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21

nearest known ligand 0.49

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
KCNH2 Q12809 7/20 0.49
NR1I2 O75469 6/20 0.46
SCN9A Q15858 3/20 0.41
CYP3A4 P08684 3/20 0.40
SCN5A Q14524 2/20 0.40
LMNA P02545 3/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
L3MBTL1 Q9Y468 1/20 0.39
ALDH1A1 P00352 2/20 0.38
USP2 O75604 1/20 0.38
TSHR P16473 1/20 0.38
CYP2C9 P11712 1/20 0.36
CYP2C19 P33261 1/20 0.36

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
SCHEMBL881065 0.89 NR1I2 (0.40) KCNH2NR1I2SCN9ACYP3A4SCN5A
SCHEMBL881037 0.84 KCNH2 (0.53) KCNH2NR1I2SCN9ACYP3A4SCN5A
SCHEMBL880952 0.83 NR1I2 (0.52) KCNH2NR1I2SCN9ACYP3A4SCN5A
SCHEMBL863008 0.82 NR1I2 (0.49) KCNH2NR1I2SCN9ACYP3A4SCN5A
SCHEMBL880943 0.82 KCNH2 (0.56) KCNH2NR1I2SCN9ACYP3A4SCN5A
SCHEMBL841221 0.81 NR1I2 (0.53) KCNH2NR1I2SCN9ACYP3A4SCN5A
SCHEMBL881008 0.81 KCNH2 (0.53) KCNH2NR1I2SCN9ACYP3A4SCN5A
SCHEMBL880956 0.81 NR1I2 (0.49) KCNH2NR1I2SCN9ACYP3A4SCN5A
SCHEMBL881002 0.81 KCNH2 (0.51) KCNH2NR1I2SCN9ACYP3A4SCN5A
SCHEMBL881004 0.81 KCNH2 (0.51) KCNH2NR1I2SCN9ACYP3A4SCN5A

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
EP-2178878-B1 TETRACYCLIC COMPOUNDS FOR THE TREATMENT OF HEPATITIS C BRISTOL MYERS SQUIBB CO (US) 2012-03-28 EP disclosed
US-7642251-B2 Compounds for the treatment of hepatitis C BRISTOL-MYERS SQUIBB COMPANY (US) 2010-01-05 US disclosed
US-7642251-B2 Compounds for the treatment of hepatitis C BRISTOL-MYERS SQUIBB COMPANY (US) 2010-01-05 US disclosed
WO-2009023487-A1 TETRACYCLIC COMPOUNDS FOR THE TREATMENT OF HEPATITIS C BRISTOL-MYERS SQUIBB COMPANY (US) 2009-02-19 WO disclosed
US-20090042860-A1 Compounds for the Treatment of Hepatitis C BRISTOL-MYERS SQUIBB COMPANY 2009-02-12 US disclosed
US-20090042860-A1 Compounds for the Treatment of Hepatitis C BRISTOL-MYERS SQUIBB COMPANY 2009-02-12 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-20090042860-A1 Compounds for the Treatment of Hepatitis C HAVCR2, HCCS, SLC10A1 KCNH2 3808/4885NR1I2 189/4885SCN9A 4595/4885

“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.