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SCHEMBL5149879

SCHEMBL5149879

CC(NC(=O)C(F)(F)F)c1ccc(Cl)c(F)c1[N+](=O)[O-]

nearest known ligand 0.37

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ PDK1 Q15118 1/20 0.37
▸ PDK2 Q15119 1/20 0.37
▸ PDK3 Q15120 1/20 0.37
▸ PDK4 Q16654 1/20 0.37
▸ CNR1 P21554 2/20 0.36
▸ PDE2A O00408 1/20 0.35
▸ BDKRB1 P46663 11/20 0.34
▸ MEN1 O00255 1/20 0.33
▸ KMT2A Q03164 1/20 0.33
▸ ALDH1A1 P00352 1/20 0.32
▸ LMNA P02545 1/20 0.32
▸ MAPT P10636 1/20 0.32
▸ SMN1; SMN2 Q16637 1/20 0.32

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
SCHEMBL21932458 0.77 TSHR (0.39) CNR1PDE2AMEN1KMT2AALDH1A1
SCHEMBL12480624 0.76 BDKRB1 (0.41) PDK1PDK2PDK3PDK4CNR1
SCHEMBL5148317 0.74 LMNA (0.40) PDE2AALDH1A1LMNAMAPTSMN1; SMN2
SCHEMBL7752167 0.73 VCAM1 (0.35) MEN1KMT2AALDH1A1LMNAMAPT
SCHEMBL7752161 0.73 VCAM1 (0.35) MEN1KMT2AALDH1A1LMNAMAPT
SCHEMBL6294901 0.72 ALDH1A1 (0.51) PDK1PDK2PDK3PDK4CNR1
SCHEMBL29244286 0.72 MEN1 (0.57) PDK1PDK2PDK3PDK4CNR1
SCHEMBL7752158 0.71 VCAM1 (0.32) PDK1MEN1KMT2AALDH1A1LMNA
SCHEMBL29276459 0.70 HCAR3 (0.52) PDK1MEN1KMT2ALMNA
SCHEMBL5149885 0.70 SMN1; SMN2 (0.44) PDK1PDK2PDK3PDK4MEN1

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 8 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1617807-A4 SUBSTITUTED 1,4-DIAZEPINES AND USES THEREOF ORTHO MCNEIL PHARM INC (US) 2007-02-21 — — EP disclosed
US-20060235007-A1 Substituted 1,4-diazepines and uses thereof LU TIANBAO 2006-10-19 — — US disclosed
EP-1712235-A2 Combinational therapy involving a small molecule inhibitor of the MDM2: P53 interaction Ortho-McNeil Pharmaceutical, Inc. (US) 2006-10-18 — — EP disclosed
US-7115598-B2 Substituted 1,4-diazepines and uses thereof ORTHO-MCNEIL PHARMACEUTICAL, INC. (US) 2006-10-03 — — US disclosed
EP-1617807-A2 SUBSTITUTED 1,4-DIAZEPINES AND USES THEREOF Ortho-McNeil Pharmaceuticals, Inc. (US) 2006-01-25 — — EP disclosed
US-20050227932-A1 Combinational therapy involving a small molecule inhibitor of the MDM2: p53 interaction ORTHO-MCNEIL PHARMACEUTICAL, INC. 2005-10-13 — — US disclosed
WO-2004096134-A2 SUBSTITUTED 1,4-DIAZEPINES AND USES THEREOF ORTHO-MCNEIL PHARMACEUTICALS, INC. (US) 2004-11-11 — — WO disclosed
US-20040220179-A1 Substituted 1,4-diazepines and uses thereof ORTHO-MCNEIL PHARMACEUTICAL, INC. 2004-11-04 — — 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-20060235007-A1 Substituted 1,4-diazepines and uses thereof MDM2, TP53, RB1 PDK1 1432/4885PDK2 798/4885PDK3 926/4885
US-20050227932-A1 Combinational therapy involving a small molecule inhibitor of the MDM2: p53 interaction TP53, MDM2, TP53BP1 PDK1 1504/4885PDK2 1527/4885PDK3 1977/4885
US-20040220179-A1 Substituted 1,4-diazepines and uses thereof TP53, MDM2, HRH2 PDK1 1577/4885PDK2 748/4885PDK3 1216/4885

“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.