SCHEMBL3135077

SCHEMBL3135077

CNc1c([N+](=O)[O-])cc(Br)c(-c2ccccc2Cl)c1C#N

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 7/20 0.37
KDM4E B2RXH2 5/20 0.37
VCAM1 P19320 3/20 0.36
KMT2A Q03164 4/20 0.36
HPGD P15428 4/20 0.36
LMNA P02545 3/20 0.36
L3MBTL1 Q9Y468 1/20 0.36
MAPT P10636 4/20 0.36
MEN1 O00255 3/20 0.36
HIF1A Q16665 2/20 0.36
GALR3 O60755 1/20 0.36
POLB P06746 4/20 0.35
PDE7A Q13946 1/20 0.35
HSP90AA1 P07900 1/20 0.35
PKM P14618 1/20 0.35
STAT6 P42226 1/20 0.34
PIM1 P11309 1/20 0.34
HTT P42858 2/20 0.33
MERTK Q12866 1/20 0.33
CTSB P07858 1/20 0.33

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
SCHEMBL3145085 0.80 RAB9A (0.39) ALDH1A1KDM4EVCAM1KMT2AHPGD
SCHEMBL894368 0.72 VCAM1 (0.47) VCAM1LMNAMAPTPOLBPKM
SCHEMBL3149287 0.69 VCAM1 (0.40) ALDH1A1VCAM1LMNAL3MBTL1MAPT
SCHEMBL3144948 0.69 HSD17B10 (0.41) ALDH1A1KDM4EHPGDLMNAMAPT
SCHEMBL9398045 0.68 CTSB (0.51) ALDH1A1KDM4EKMT2AHPGDLMNA
SCHEMBL28292960 0.67 S100A4 (0.46) ALDH1A1VCAM1KMT2AHPGDLMNA
SCHEMBL29751478 0.67 MEN1 (0.41) ALDH1A1VCAM1KMT2ALMNAL3MBTL1
SCHEMBL17057701 0.67 MEN1 (0.41) ALDH1A1VCAM1KMT2ALMNAL3MBTL1
SCHEMBL6767452 0.67 LMNA (0.40) ALDH1A1KDM4EVCAM1KMT2AHPGD
SCHEMBL3154023 0.66 ALDH1A1 (0.46) ALDH1A1KDM4EKMT2AHPGDLMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7687638-B2 Dipeptidyl peptidase inhibitors TAKEDA SAN DIEGO, INC. (US) 2010-03-30 US disclosed
US-7687638-B2 Dipeptidyl peptidase inhibitors TAKEDA SAN DIEGO, INC. (US) 2010-03-30 US disclosed
US-7687638-B2 Dipeptidyl peptidase inhibitors TAKEDA SAN DIEGO, INC. (US) 2010-03-30 US disclosed
EP-1753730-A1 DIPEPTIDYL PEPTIDASE INHIBITORS Takeda Pharmaceutical Company Limited (JP) 2007-02-21 EP disclosed
WO-2005118555-A1 DIPEPTIDYL PEPTIDASE INHIBITORS TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2005-12-15 WO disclosed
WO-2005118555-A1 DIPEPTIDYL PEPTIDASE INHIBITORS TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2005-12-15 WO disclosed
US-20050272765-A1 Dipeptidyl peptidase inhibitors TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2005-12-08 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-20050272765-A1 Dipeptidyl peptidase inhibitors DPP3, DPP4, DPP7 ALDH1A1 540/4885KDM4E 1903/4885VCAM1 4654/4885

“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.