SCHEMBL87462

SCHEMBL87462

COC(=O)c1cc(Oc2ccccc2Cl)ccc1[N+](=O)[O-]

nearest known ligand 0.77

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 2/20 0.77
MEN1 O00255 6/20 0.52
KMT2A Q03164 6/20 0.52
TTR P02766 1/20 0.52
PPOX P50336 1/20 0.52
HPGD P15428 2/20 0.51
MAPT P10636 2/20 0.51
POLB P06746 1/20 0.51
LMNA P02545 3/20 0.47
SIRT6 Q8N6T7 1/20 0.46
KDM4E B2RXH2 1/20 0.45
ALDH1A1 P00352 4/20 0.45
HSP90AA1 P07900 1/20 0.45
MAPK1 P28482 1/20 0.45
L3MBTL1 Q9Y468 1/20 0.45
SMN1; SMN2 Q16637 2/20 0.44
NPSR1 Q6W5P4 2/20 0.44
CYP1A2 P05177 1/20 0.44
CYP2C9 P11712 1/20 0.44
CYP2C19 P33261 1/20 0.44

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
SCHEMBL10440885 0.91 TDP1 (0.70) TDP1MEN1KMT2ATTRPPOX
SCHEMBL10786894 0.88 TDP1 (0.65) TDP1MEN1KMT2AHPGDMAPT
SCHEMBL10786433 0.87 TDP1 (0.79) TDP1MEN1KMT2ATTRPPOX
SCHEMBL11291213 0.87 TDP1 (0.60) TDP1MEN1KMT2ATTRPPOX
Bifenox SCHEMBL8541647 0.87 TDP1 (1.00) TDP1MEN1KMT2ATTRPPOX
Bifenox SCHEMBL38816 0.87 TDP1 (1.00) TDP1MEN1KMT2ATTRPPOX
Bifenox SCHEMBL30862569 0.87 TDP1 (1.00) TDP1MEN1KMT2ATTRPPOX
SCHEMBL11276396 0.87 TDP1 (0.83) TDP1MEN1KMT2ATTRPPOX
SCHEMBL10792602 0.86 TDP1 (0.78) TDP1MEN1KMT2ATTRPPOX
SCHEMBL80744 0.86 TDP1 (0.67) TDP1MEN1KMT2ATTRPPOX

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 22 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8129381-B2 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-03-06 US disclosed
US-8129381-B2 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-03-06 US disclosed
US-20090281128-A1 CASPASE INHIBITORS AND USES THEREOF VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-11-12 US disclosed
US-20090281128-A1 CASPASE INHIBITORS AND USES THEREOF VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-11-12 US disclosed
US-7553852-B2 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-06-30 US disclosed
US-7553852-B2 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-06-30 US disclosed
CN-100503572-C Caspase inhibitors and uses thereof VERTEX PHARMA (US) 2009-06-24 CN disclosed
CN-1675184-A Caspase inhibitors and uses thereof VERTEX PHARMA (US) 2005-09-28 CN disclosed
EP-1539701-A1 CASPASE INHIBITORS AND USES THEREOF Vertex Pharmaceuticals Incorporated (US) 2005-06-15 EP disclosed
WO-2004002961-A1 CASPASE INHIBITORS AND USES THEREOF VERTEX PHARMACEUTICALS INCORPORATED (US) 2004-01-08 WO disclosed
US-4606758-A Substituted phenoxybenzoic acids and derivative thereof as herbicides RHONE-POULENC AGROCHIMIE (FR) 1986-08-19 US disclosed
US-RE32216-E Salts of substituted phenoxybenzoic acids, compositions of the same and herbicidal use thereof RHONE-POULENC AGROCHIMIE (FR) 1986-07-29 US disclosed
US-RE32215-E Substituted phenoxybenzoic acids compositions of the same and herbicidal use thereof RHONE-POULENC AGROCHIMIE (FR) 1986-07-22 US disclosed
US-RE31831-E Substituted phenoxybenzoic acids and esters thereof RHONE-POULENC AGROCHIMIE (FR) 1985-02-12 US disclosed
US-4164410-A Esters of substituted phenoxybenzoic acids, compositions of the same and herbicidal use thereof MOBIL OIL CORP. (US) 1979-08-14 US disclosed
US-4164409-A Substituted phenoxybenzoic acids, compositions of the same and herbicidal use thereof MOBIL OIL CORP. (US) 1979-08-14 US disclosed
US-4164408-A Salts of substituted phenoxybenzoic acids, compositions of the same and herbicidal use thereof MOBIL OIL CORP. (US) 1979-08-14 US disclosed
US-4002662-A HERBICIDES MOBIL OIL CORPORATION (US) 1977-01-11 US disclosed
US-3979437-A HERBICIDES MOBIL OIL CORPORATION (US) 1976-09-07 US disclosed
US-3941830-A HERBICIDE MOBIL OIL CORPORATION (US) 1976-03-02 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-20090281128-A1 CASPASE INHIBITORS AND USES THEREOF CASP1, CASP5, CASP3 TDP1 289/4885MEN1 2896/4885KMT2A 4329/4885

“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.