SCHEMBL6731368

SCHEMBL6731368

CN1N=C(c2cccc([N+](=O)[O-])c2)C(=O)C1=O

nearest known ligand 0.46

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
PGR P06401 1/20 0.46
LMNA P02545 2/20 0.45
MAPT P10636 5/20 0.44
TSHR P16473 2/20 0.44
ALDH1A1 P00352 4/20 0.44
NPC1 O15118 2/20 0.44
RAB9A P51151 2/20 0.44
SMN1; SMN2 Q16637 2/20 0.44
PKM P14618 2/20 0.44
PSMB8 P28062 1/20 0.44
PTPRC P08575 1/20 0.44
NPSR1 Q6W5P4 1/20 0.43
CFTR P13569 1/20 0.43
IDO1 P14902 1/20 0.43
ACHE P22303 1/20 0.42

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
SCHEMBL6730727 0.82 CFTR (0.47) PGRLMNAMAPTTSHRALDH1A1
SCHEMBL6727827 0.82 PGR (0.46) PGRLMNAMAPTTSHRALDH1A1
SCHEMBL6731463 0.82 KEAP1 (0.44) PGRLMNAMAPTTSHRALDH1A1
SCHEMBL6730667 0.80 MAPT (0.48) LMNAMAPTTSHRALDH1A1NPC1
SCHEMBL6735288 0.80 MAPT (0.53) LMNAMAPTALDH1A1NPC1RAB9A
SCHEMBL7611396 0.79 CNR2 (0.44) PGRMAPTALDH1A1NPC1RAB9A
SCHEMBL6731832 0.77 CFTR (0.51) PGRLMNAMAPTTSHRALDH1A1
SCHEMBL6738605 0.77 CNR1 (0.46) LMNAMAPTALDH1A1NPC1RAB9A
SCHEMBL6731991 0.76 MAPT (0.53) LMNAMAPTALDH1A1NPC1RAB9A
SCHEMBL6738366 0.72 TSHR (0.76) PGRLMNAMAPTTSHRALDH1A1

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 11 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
EP-0888306-A1 COSMETIC COMPOSITIONS CONTAINING PYRAZOLIN-4,5-DIONES, NOVEL PYRAZOLIN-4,5-DIONES, PREPARATION METHODS THEREFOR AND USES THEREOF L'OREAL (FR) 1999-01-07 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
WO-1997035842-A1 COSMETIC COMPOSITIONS CONTAINING PYRAZOLIN-4,5-DIONES, NOVEL PYRAZOLIN-4,5-DIONES, PREPARATION METHODS THEREFOR AND USES THEREOF L'OREAL (FR) 1997-10-02 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 PGR 551/4885LMNA 1113/4885MAPT 591/4885
US-20020031536-A1 Cosmetic compositions based on 4,5-pyrazolinediones, novel 4,5-pyrazolinediones, process for their preparation and uses thereof PPARD, PLIN5, PDK4 PGR 692/4885LMNA 3861/4885MAPT 3025/4885
US-20020040508-A1 COMPOSITION FOR DYEING KERATIN FIBRES,COMPRISING A PYRAZOLIN-4,5-DIONE AND AN AROMATIC PRIMARY AMINE KRT18, KLK5, H1-5 PGR 404/4885LMNA 1035/4885MAPT 562/4885

“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.