SCHEMBL6731463

SCHEMBL6731463

CC(C)(C)N1N=C(c2cccc([N+](=O)[O-])c2)C(=O)C1=O

nearest known ligand 0.44

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
KEAP1 Q14145 4/20 0.44
NFE2L2 Q16236 4/20 0.44
ALDH1A1 P00352 4/20 0.43
PKM P14618 2/20 0.43
MAPT P10636 6/20 0.42
NPC1 O15118 2/20 0.42
RAB9A P51151 2/20 0.42
SMN1; SMN2 Q16637 2/20 0.42
LMNA P02545 2/20 0.41
PSMB8 P28062 1/20 0.41
PTPRC P08575 1/20 0.41
TSHR P16473 1/20 0.41
PGR P06401 1/20 0.41
NPSR1 Q6W5P4 1/20 0.40
IDO1 P14902 1/20 0.40

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
SCHEMBL6731368 0.82 PGR (0.46) ALDH1A1PKMMAPTNPC1RAB9A
SCHEMBL6730727 0.79 CFTR (0.47) ALDH1A1PKMMAPTNPC1RAB9A
SCHEMBL6727827 0.79 PGR (0.46) ALDH1A1PKMMAPTNPC1RAB9A
SCHEMBL6730667 0.77 MAPT (0.48) KEAP1NFE2L2ALDH1A1PKMMAPT
SCHEMBL6735288 0.76 MAPT (0.53) KEAP1NFE2L2ALDH1A1PKMMAPT
SCHEMBL6936622 0.74 ALDH1A1 (0.44) KEAP1NFE2L2ALDH1A1PKMMAPT
SCHEMBL6738605 0.73 CNR1 (0.46) KEAP1NFE2L2ALDH1A1MAPTNPC1
SCHEMBL6731832 0.73 CFTR (0.51) ALDH1A1MAPTNPC1RAB9ASMN1; SMN2
SCHEMBL6731991 0.73 MAPT (0.53) KEAP1NFE2L2ALDH1A1PKMMAPT
SCHEMBL7611396 0.73 CNR2 (0.44) ALDH1A1PKMMAPTNPC1RAB9A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6679923-B2 HAIR DYEING FORMULATION CONTAINING PYRAZOLIN-4,5-DIONES AND AT LEAST ONE AROMATIC PRIMARY AMINE ENABLES THE DYEING OF KERATIN FIBERS WITHOUT AND OXIDIZING AGENT IN SHADES WHICH ARE STRONG, VARIED, RESISTANT AND LESS SELECTIVE L'OREAL S.A. (FR) 2004-01-20 US disclosed
US-20020194685-A1 Composition for dyeing keratin fibres, comprising a pyrazoline-4, 5-dione and an aromatic primary amine L'OREAL S.A. (FR) 2002-12-26 US disclosed
US-6464732-B2 HAIR DYE MIXTURE L'OREAL S.A. (FR) 2002-10-15 US disclosed
US-20020040508-A1 COMPOSITION FOR DYEING KERATIN FIBRES,COMPRISING A PYRAZOLIN-4,5-DIONE AND AN AROMATIC PRIMARY AMINE L'OREAL S.A. (FR) 2002-04-11 US disclosed
US-20020031536-A1 Cosmetic compositions based on 4,5-pyrazolinediones, novel 4,5-pyrazolinediones, process for their preparation and uses thereof L'OREAL SA 2002-03-14 US disclosed
US-6322775-B1 FOR COLORING THE SKIN AND/OR THE HAIR; SIDE EFFECTS REDUCTION; STABILITY L'OREAL S.A. (FR) 2001-11-27 US disclosed
EP-0888306-B1 COSMETIC COMPOSITIONS CONTAINING PYRAZOLIN-4,5-DIONES, NOVEL PYRAZOLIN-4,5-DIONES, PREPARATION METHODS THEREFOR AND USES THEREOF OREAL (FR) 2001-07-25 EP disclosed
EP-0981320-A1 COMPOSITION FOR DYEING KERATIN FIBRES COMPRISING A PYRAZOLIN-4,5-DIONE AND AN AROMATIC PRIMARY AMINE L'OREAL (FR) 2000-03-01 EP disclosed
WO-1998051268-A1 COMPOSITION FOR DYEING KERATIN FIBRES COMPRISING A PYRAZOLIN-4,5-DIONE AND AN AROMATIC PRIMARY AMINE L'OREAL (FR) 1998-11-19 WO 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-20020194685-A1 Composition for dyeing keratin fibres, comprising a pyrazoline-4, 5-dione and an aromatic primary amine KRT18, KLK5, MARK1 KEAP1 1427/4885NFE2L2 4075/4885ALDH1A1 185/4885
US-20020031536-A1 Cosmetic compositions based on 4,5-pyrazolinediones, novel 4,5-pyrazolinediones, process for their preparation and uses thereof PPARD, PLIN5, PDK4 KEAP1 1216/4885NFE2L2 2201/4885ALDH1A1 263/4885
US-20020040508-A1 COMPOSITION FOR DYEING KERATIN FIBRES,COMPRISING A PYRAZOLIN-4,5-DIONE AND AN AROMATIC PRIMARY AMINE KRT18, KLK5, H1-5 KEAP1 1650/4885NFE2L2 4214/4885ALDH1A1 326/4885

“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.