SCHEMBL12423487

SCHEMBL12423487

COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2cc(-c3ccc4cc(-c5ccc6[nH]c([C@@H]7C[C@H](C)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)nc6c5)ccc4c3)ccc2[nH]1)C(C)C

nearest known ligand 0.58

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
CYP2C9 P11712 4/20 0.58
KCNH2 Q12809 2/20 0.58
CYP3A4 P08684 4/20 0.47
NR1I2 O75469 2/20 0.45
ABCB11 O95342 1/20 0.45
OPRK1 P41145 1/20 0.45
CYP1A2 P05177 1/20 0.42
CYP2D6 P10635 1/20 0.42

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
SCHEMBL12509506 0.96 CYP2C9 (0.60) CYP2C9KCNH2CYP3A4NR1I2ABCB11
SCHEMBL14849100 0.94 CYP2C9 (0.55) CYP2C9KCNH2CYP3A4NR1I2ABCB11
SCHEMBL12509501 0.91 CYP2C9 (0.55) CYP2C9KCNH2CYP3A4NR1I2ABCB11
SCHEMBL12509605 0.91 CYP2C9 (0.55) CYP2C9KCNH2CYP3A4NR1I2ABCB11
SCHEMBL15987157 0.91 CYP2C9 (0.60) CYP2C9KCNH2CYP3A4NR1I2ABCB11
SCHEMBL12509712 0.91 CYP2C9 (0.56) CYP2C9KCNH2CYP3A4NR1I2ABCB11
SCHEMBL12509683 0.90 CYP2C9 (0.55) CYP2C9KCNH2CYP3A4NR1I2ABCB11
SCHEMBL12509710 0.90 CYP2C9 (0.55) CYP2C9KCNH2CYP3A4
SCHEMBL15987115 0.90 CYP3A4 (0.62) CYP2C9KCNH2CYP3A4NR1I2ABCB11
SCHEMBL14841531 0.90 CYP2C9 (0.55) CYP2C9KCNH2CYP3A4NR1I2ABCB11

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-20140243257-A1 BENZIMIDAZOLE ANALOGUES FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-08-28 US disclosed
US-20130157997-A1 BENZIMIDAZOLE ANALOGUES FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-06-20 US disclosed
US-20130157997-A1 BENZIMIDAZOLE ANALOGUES FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-06-20 US disclosed
US-8354419-B2 Benzimidazole analogues for the treatment or prevention of flavivirus infections VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-01-15 US disclosed
US-20110172238-A1 BENZIMIDAZOLE ANALOGUES FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS VERTEX PHARMACEUTICALS INCORPORATED 2011-07-14 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 (3 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-20140243257-A1 BENZIMIDAZOLE ANALOGUES FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS BRI3BP, BLVRB, BRIX1 CYP2C9 691/4885KCNH2 1322/4885CYP3A4 325/4885
US-20110172238-A1 BENZIMIDAZOLE ANALOGUES FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS BRI3BP, BLVRB, BRIX1 CYP2C9 691/4885KCNH2 1322/4885CYP3A4 325/4885
US-20130157997-A1 BENZIMIDAZOLE ANALOGUES FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS BRI3BP, BLVRB, BRIX1 CYP2C9 691/4885KCNH2 1322/4885CYP3A4 325/4885

“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.