SCHEMBL2033441

SCHEMBL2033441

CCc1ccc(NC(C)O)c([N+](=O)[O-])c1NC(C)O

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HCAR3 P49019 6/20 0.37
MAPT P10636 3/20 0.36
HTT P42858 1/20 0.36
PDK1 Q15118 1/20 0.34
ALDH1A1 P00352 4/20 0.33
CYP1A2 P05177 1/20 0.33
CYP3A4 P08684 1/20 0.33
CYP2C9 P11712 1/20 0.33
CYP2C19 P33261 1/20 0.33
L3MBTL1 Q9Y468 1/20 0.33
KMT2A Q03164 2/20 0.32
LMNA P02545 2/20 0.32
MEN1 O00255 1/20 0.32
GAA P10253 1/20 0.32
GRIN2D O15399 1/20 0.31
GRIN3B O60391 1/20 0.31
GRIN1 Q05586 1/20 0.31
GRIN2A Q12879 1/20 0.31
GRIN2B Q13224 1/20 0.31
GRIN2C Q14957 1/20 0.31

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
SCHEMBL210588 0.87 RAB9A (0.43) HCAR3MAPTALDH1A1KMT2ALMNA
SCHEMBL14118361 0.87 RAB9A (0.43) HCAR3MAPTHTTALDH1A1KMT2A
SCHEMBL2045312 0.86 HCAR3 (0.38) HCAR3MAPTHTTALDH1A1L3MBTL1
Hydrochloric Acid SCHEMBL4863916 0.86 RAB9A (0.43) MAPTALDH1A1KMT2ALMNAMEN1
SCHEMBL5912889 0.76 RAB9A (0.49) MAPTALDH1A1KMT2AMEN1GAA
SCHEMBL15019998 0.76 RAB9A (0.46) MAPTHTTALDH1A1KMT2AMEN1
SCHEMBL6004232 0.75 MAPT (0.40) HCAR3MAPTHTTALDH1A1KMT2A
SCHEMBL1815585 0.73 RAB9A (0.49) MAPTHTTALDH1A1KMT2AMEN1
SCHEMBL15019893 0.72 ALDH1A1 (0.34) HCAR3MAPTHTTALDH1A1CYP1A2
SCHEMBL18037665 0.71 GPR35 (0.50) MAPTALDH1A1L3MBTL1KMT2ALMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2791250-A1 PARTICULAR AZOMETHINE DIRECT DYES, DYE COMPOSITION COMPRISING AT LEAST ONE SUCH COMPOUND, IMPLEMENTATION PROCESS THEREFORE AND USE THEREOF L'OREAL (FR) 2014-10-22 EP disclosed
WO-2013087636-A1 PARTICULAR AZOMETHINE DIRECT DYES, DYE COMPOSITION COMPRISING AT LEAST ONE SUCH COMPOUND, IMPLEMENTATION PROCESS THEREFORE AND USE THEREOF L'OREAL (FR) 2013-06-20 WO disclosed
EP-2579842-A1 COMPOSITION COMPRISING AT LEAST ONE 2-PYRROLIDONE FUNCTIONALIZED IN THE 4 POSITION WITH A CARBOXYLIC ACID OR AMIDE, AND AT LEAST ONE DIRECT DYE OR A PIGMENT FOR DYEING KERATIN FIBRES L'Oréal (FR) 2013-04-17 EP disclosed
EP-2579841-A1 COMPOSITION COMPRISING AT LEAST ONE 2-PYRROLIDONE FUNCTIONALIZED WITH AN ESTER OR AMIDE RADICAL, AND AT LEAST ONE PIGMENT OR DIRECT DYE, FOR DYEING KERATIN MATERIALS L'Oréal (FR) 2013-04-17 EP disclosed
EP-2575754-A2 COSMETIC TREATMENT PROCESS USING A COATING BASED ON A COPOLYMER CONTAINING POLYAMIDE BLOCKS AND POLYETHER BLOCKS L'Oréal (FR) 2013-04-10 EP disclosed
US-20120308498-A1 DYEING AND/OR BLEACHING COMPOSITION COMPRISING A POLYCONDENSATE OF ETHYLENE OXIDE AND PROPYLENE OXIDE L'OREAL (FR) 2012-12-06 US disclosed
EP-2515831-A2 INVERSE EMULSION FOR TREATING THE HAIR COMPRISING A PARTICULAR FATTY SUBSTANCE AND AN ALKALINE AGENT L'Oréal (FR) 2012-10-31 EP disclosed
WO-2011154458-A1 COMPOSITION COMPRISING AT LEAST ONE 2-PYRROLIDONE FUNCTIONALIZED WITH AN ESTER OR AMIDE RADICAL, AND AT LEAST ONE PIGMENT OR DIRECT DYE, FOR DYEING KERATIN MATERIALS L'OREAL (FR) 2011-12-15 WO disclosed
WO-2011154460-A1 COMPOSITION COMPRISING AT LEAST ONE 2-PYRROLIDONE FUNCTIONALIZED IN THE 4 POSITION WITH A CARBOXYLIC ACID OR AMIDE, AND AT LEAST ONE DIRECT DYE OR A PIGMENT FOR DYEING KERATIN FIBRES L'OREAL (FR) 2011-12-15 WO disclosed
WO-2011076646-A2 AGENT FOR DYEING AND/OR BLEACHING KERATIN FIBRES, COMPRISING AN INVERSE EMULSION COMPRISING AN OXIDIZING AGENT L'OREAL (FR) 2011-06-30 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 (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-20120308498-A1 DYEING AND/OR BLEACHING COMPOSITION COMPRISING A POLYCONDENSATE OF ETHYLENE OXIDE AND PROPYLENE OXIDE HBB, HMBS, FGB HCAR3 1550/4885MAPT 3276/4885HTT 504/4885

“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.