SCHEMBL1041817

SCHEMBL1041817

CC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)[C@H](c2nc3cc(I)ccc3[nH]2)C1

nearest known ligand 0.45

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
PARP1 P09874 1/20 0.45
PDK1 Q15118 1/20 0.42
PDK2 Q15119 1/20 0.42
PDK3 Q15120 1/20 0.42
PDK4 Q16654 1/20 0.42
GRIN2B Q13224 2/20 0.40
PRMT5 O14744 7/20 0.40
ROCK2 O75116 1/20 0.40
BACE1 P56817 1/20 0.40
BACE2 Q9Y5Z0 1/20 0.40
MEN1 O00255 1/20 0.39
KMT2A Q03164 1/20 0.39
P2RX7 Q99572 1/20 0.38
GPR119 Q8TDV5 1/20 0.38

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
SCHEMBL12509303 0.92 PARP1 (0.46) PARP1PDK1PDK2PDK3PDK4
SCHEMBL12509783 0.92 PARP1 (0.46) PARP1PDK1PDK2PDK3PDK4
SCHEMBL12422788 0.90 PARP1 (0.44) PARP1PDK1PDK2PDK3PDK4
SCHEMBL2195863 0.90 PARP1 (0.44) PARP1PDK1PDK2PDK3PDK4
SCHEMBL934303 0.88 PARP1 (0.43) PARP1PDK1PDK2PDK3PDK4
SCHEMBL2775036 0.88 PARP1 (0.45) PARP1PDK1PDK2PDK3PDK4
SCHEMBL12509649 0.88 PRMT5 (0.44) PARP1PRMT5BACE1BACE2GPR119
SCHEMBL21809189 0.87 PARP1 (0.48) PARP1PDK1PDK2PDK3PDK4
SCHEMBL934253 0.86 PARP1 (0.43) PARP1PDK1PDK2PDK3PDK4
SCHEMBL16927274 0.85 PARP1 (0.42) PARP1PDK1PDK2PDK3PDK4

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 15 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-20140243257-A1 BENZIMIDAZOLE ANALOGUES FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-08-28 US disclosed
US-20140243257-A1 BENZIMIDAZOLE ANALOGUES FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-08-28 US disclosed
US-8765731-B2 Benzimidazole analogues for the treatment or prevention of flavivirus infections VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-07-01 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-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-8354419-B2 Benzimidazole analogues for the treatment or prevention of flavivirus infections VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-01-15 US disclosed
US-8354419-B2 Benzimidazole analogues for the treatment or prevention of flavivirus infections VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-01-15 US disclosed
EP-2454254-A2 BENZIMIDAZOLE ANALOGUES FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS Vertex Pharmaceuticals Incorporated (US) 2012-05-23 EP disclosed
US-20110172238-A1 BENZIMIDAZOLE ANALOGUES FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS VERTEX PHARMACEUTICALS INCORPORATED 2011-07-14 US disclosed
US-20110172238-A1 BENZIMIDAZOLE ANALOGUES FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS VERTEX PHARMACEUTICALS INCORPORATED 2011-07-14 US disclosed
US-20110172238-A1 BENZIMIDAZOLE ANALOGUES FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS VERTEX PHARMACEUTICALS INCORPORATED 2011-07-14 US disclosed
WO-2011009084-A2 BENZIMIDAZOLE ANALOGUES FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-01-20 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 (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 PARP1 3389/4885PDK1 2943/4885PDK2 2195/4885
US-20110172238-A1 BENZIMIDAZOLE ANALOGUES FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS BRI3BP, BLVRB, BRIX1 PARP1 3389/4885PDK1 2943/4885PDK2 2195/4885
US-20130157997-A1 BENZIMIDAZOLE ANALOGUES FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS BRI3BP, BLVRB, BRIX1 PARP1 3389/4885PDK1 2943/4885PDK2 2195/4885

“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.