SCHEMBL3227340

SCHEMBL3227340

COC(=O)c1c([N+](=O)[O-])cc(C(C)(C)C)n1C

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPK14 Q16539 5/20 0.48
RAF1 P04049 1/20 0.47
VCAM1 P19320 1/20 0.42
NPSR1 Q6W5P4 3/20 0.41
HPGD P15428 2/20 0.41
ALDH1A1 P00352 2/20 0.41
HTT P42858 2/20 0.40
SMN1; SMN2 Q16637 2/20 0.40
SIRT6 Q8N6T7 1/20 0.40
MAPT P10636 2/20 0.39
KDM4E B2RXH2 2/20 0.39
PDGFRB P09619 1/20 0.37
FGFR1 P11362 1/20 0.37
PDGFRA P16234 1/20 0.37
FLT1 P17948 1/20 0.37
FGFR3 P22607 1/20 0.37
KDR P35968 1/20 0.37
GAA P10253 1/20 0.36
LMNA P02545 1/20 0.36
TSHR P16473 1/20 0.35

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
SCHEMBL3229479 0.83 HTT (0.39) MAPK14NPSR1ALDH1A1HTTSMN1; SMN2
SCHEMBL3217612 0.75 MAPK14 (0.52) MAPK14RAF1HPGDALDH1A1MAPT
SCHEMBL10308265 0.73 MAPK14 (0.50) MAPK14RAF1HPGDALDH1A1KDM4E
SCHEMBL6178084 0.72 TDP1 (0.41) VCAM1HPGDALDH1A1HTTSMN1; SMN2
SCHEMBL11226555 0.69 VCAM1 (0.56) VCAM1NPSR1HPGDALDH1A1HTT
SCHEMBL22493011 0.69 ALDH1A1 (0.54) VCAM1NPSR1HPGDALDH1A1HTT
SCHEMBL1878446 0.68 TDP1 (0.57) HPGDKDM4EGAATDP1
SCHEMBL11512029 0.68 PDGFRB (0.49) VCAM1NPSR1HPGDALDH1A1HTT
SCHEMBL28723068 0.67 PDGFRB (0.48) VCAM1NPSR1HPGDALDH1A1HTT
SCHEMBL3550374 0.66 RAF1 (0.47) MAPK14RAF1VCAM1MAPT

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-20120178780-A1 RAF KINASE INHIBITORS WOOD JILL E (US) 2012-07-12 US disclosed
US-20120178780-A1 RAF KINASE INHIBITORS WOOD JILL E (US) 2012-07-12 US disclosed
US-20120178780-A1 RAF KINASE INHIBITORS WOOD JILL E (US) 2012-07-12 US disclosed
US-20100160371-A1 INHIBITION OF P38 KINASE ACTIVITY BY ARYL UREAS RANGES GERALD 2010-06-24 US disclosed
US-20100160371-A1 INHIBITION OF P38 KINASE ACTIVITY BY ARYL UREAS RANGES GERALD 2010-06-24 US disclosed
US-20100063088-A1 Raf Kinase Inhibitors WOOD JILL E 2010-03-11 US disclosed
US-20100063088-A1 Raf Kinase Inhibitors WOOD JILL E 2010-03-11 US disclosed
US-20100063088-A1 Raf Kinase Inhibitors WOOD JILL E 2010-03-11 US disclosed
EP-0986382-B1 RAF KINASE INHIBITORS BAYER PHARMACEUTICALS CORP (US) 2008-06-25 EP disclosed
US-20050256174-A1 Raf kinase inhibitors BAYER HEALTHCARE LLC 2005-11-17 US disclosed
EP-1019040-B1 ARYL UREAS FOR THE TREATMENT OF INFLAMMATORY OR IMMUNOMODULATORY DISEASES BAYER AG (US) 2004-09-29 EP disclosed
US-20020103253-A1 Inhibition of p38 kinase activity by aryl ureas BAYER CORPORATION (US) 2002-08-01 US disclosed
US-6344476-B1 Inhibition of p38 kinase activity by aryl ureas BAYER CORPORATION 2002-02-05 US disclosed
US-20010006975-A1 Raf kinase inhibitors BAYER CORPORATION AND ONYX PHARMACEUTICALS WEST HAVEN, CT AND RICHMOND, CA, RESPECTIVELY 2001-07-05 US disclosed
US-6187799-B1 TREATING CANCEROUS CELL GROWTH MEDIATED BY RAF KINASE BY ADMINISTERING SPECIFIED COMPOUNDS, SUCH AS 2-(METHYOXYCARBONYL),3-((4-METHYLPHENYL)UREA),5-ALKYL-THIOPHENE ONYX PHARMACEUTICALS 2001-02-13 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 (6 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-20020103253-A1 Inhibition of p38 kinase activity by aryl ureas MAPK1, MAP3K1, MAP3K7 MAPK14 40/4885RAF1 237/4885VCAM1 2815/4885
US-20100160371-A1 INHIBITION OF P38 KINASE ACTIVITY BY ARYL UREAS MAPK1, MAP3K1, MAP3K7 MAPK14 40/4885RAF1 237/4885VCAM1 2815/4885
US-20100063088-A1 Raf Kinase Inhibitors BRAF, RAF1, ARAF MAPK14 239/4885RAF1 2/4885VCAM1 3882/4885
US-20050256174-A1 Raf kinase inhibitors BRAF, RAF1, ARAF MAPK14 239/4885RAF1 2/4885VCAM1 3882/4885
US-20120178780-A1 RAF KINASE INHIBITORS BRAF, RAF1, ARAF MAPK14 239/4885RAF1 2/4885VCAM1 3882/4885
US-20010006975-A1 Raf kinase inhibitors BRAF, RAF1, ARAF MAPK14 239/4885RAF1 2/4885VCAM1 3882/4885

“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.