SCHEMBL3595491

SCHEMBL3595491

O=C(OCc1ccccc1)C(C(=O)OCc1ccccc1)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(F)(F)F

nearest known ligand 0.42

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
ITGA4 P13612 1/20 0.42
ITGB7 P26010 1/20 0.42
RAB9A P51151 4/20 0.40
KIF11 P52732 2/20 0.40
MEN1 O00255 4/20 0.39
KMT2A Q03164 4/20 0.39
APOBEC3G Q9HC16 1/20 0.39
ALDH1A1 P00352 4/20 0.39
MAPT P10636 3/20 0.39
LMNA P02545 2/20 0.39
MAPK1 P28482 2/20 0.39
HTT P42858 2/20 0.39
NPC1 O15118 2/20 0.38
PDE1C Q14123 1/20 0.38
MITF O75030 1/20 0.38
CCR6 P51684 1/20 0.38
NPSR1 Q6W5P4 1/20 0.38
PKM P14618 1/20 0.37

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
SCHEMBL12992336 0.83 PDE1C (0.44) ITGA4ITGB7RAB9AMEN1KMT2A
SCHEMBL3595495 0.81 PPARG (0.36) ITGA4ITGB7KIF11MEN1KMT2A
SCHEMBL27652518 0.79 ITGA4 (0.42) ITGA4ITGB7RAB9AALDH1A1MAPT
SCHEMBL13594699 0.75 GRM8 (0.43) RAB9AMEN1KMT2AALDH1A1MAPT
SCHEMBL31572395 0.75 PDE1C (0.43) ITGA4ITGB7RAB9AKMT2AALDH1A1
SCHEMBL8657646 0.72 ALDH1A1 (0.47) RAB9AMEN1KMT2AALDH1A1MAPT
SCHEMBL15754683 0.72 RAB9A (0.54) ITGA4ITGB7RAB9AMEN1KMT2A
SCHEMBL8050297 0.70 ALDH1A1 (0.45) RAB9AKIF11MEN1KMT2AAPOBEC3G
SCHEMBL18299041 0.70 MAPK1 (0.41) RAB9AMEN1KMT2AALDH1A1MAPT
SCHEMBL2876196 0.69 MEN1 (0.61) MEN1KMT2AMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1632477-B1 BENZAMIDE DERIVATIVE OR SALT THEREOF ASTELLAS PHARMA INC (JP) 2017-03-01 EP disclosed
EP-1632477-B1 BENZAMIDE DERIVATIVE OR SALT THEREOF ASTELLAS PHARMA INC (JP) 2017-03-01 EP disclosed
US-7855198-B2 Benzamide derivative or salt thereof ASTELLAS PHARMA INC. (JP) 2010-12-21 US disclosed
US-7855198-B2 Benzamide derivative or salt thereof ASTELLAS PHARMA INC. (JP) 2010-12-21 US disclosed
US-7855198-B2 Benzamide derivative or salt thereof ASTELLAS PHARMA INC. (JP) 2010-12-21 US disclosed
US-20090270365-A1 such as N-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-(piperidin-1-ylmethyl)biphenyl-4-carboxamide, having vanilloid receptor 1 antagonistic activity, used as analgesics ASTELLAS PHARMA INC. (JP) 2009-10-29 US disclosed
US-20090270365-A1 such as N-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-(piperidin-1-ylmethyl)biphenyl-4-carboxamide, having vanilloid receptor 1 antagonistic activity, used as analgesics ASTELLAS PHARMA INC. (JP) 2009-10-29 US disclosed
US-20090270365-A1 such as N-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-(piperidin-1-ylmethyl)biphenyl-4-carboxamide, having vanilloid receptor 1 antagonistic activity, used as analgesics ASTELLAS PHARMA INC. (JP) 2009-10-29 US disclosed
US-7585878-B2 Benzamide derivative or salt thereof ASTELLAS PHARMA INC. (JP) 2009-09-08 US disclosed
US-7585878-B2 Benzamide derivative or salt thereof ASTELLAS PHARMA INC. (JP) 2009-09-08 US disclosed
US-7585878-B2 Benzamide derivative or salt thereof ASTELLAS PHARMA INC. (JP) 2009-09-08 US disclosed
US-20070167444-A1 Benzamide derivative or salt thereof ASTELLAS PHARMA INC. 2007-07-19 US disclosed
EP-1632477-A1 BENZAMIDE DERIVATIVE OR SALT THEREOF Astellas Pharma Inc. (JP) 2006-03-08 EP 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 (2 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-20090270365-A1 such as N-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-(piperidin-1-ylmethyl)biphenyl-4-carboxamide, having vanilloid receptor 1 antagonistic activity, used as analgesics TRPV1, TRPV2, TRPV3 ITGA4 3078/4885ITGB7 2906/4885RAB9A 3285/4885
US-20070167444-A1 Benzamide derivative or salt thereof TRPV1, BDKRB1, BDKRB2 ITGA4 4180/4885ITGB7 3627/4885RAB9A 2173/4885

“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.