SCHEMBL18940331

SCHEMBL18940331

CC(C)(C)OC(=O)Nc1ccc([N+](=O)[O-])cc1CCOS(C)(=O)=O

nearest known ligand 0.47

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
POLB P06746 2/20 0.47
MMP1 P03956 3/20 0.45
MMP2 P08253 3/20 0.45
MMP9 P14780 3/20 0.45
MMP8 P22894 3/20 0.45
MMP13 P45452 3/20 0.45
ALOX5 P09917 1/20 0.45
PKM P14618 1/20 0.44
HTT P42858 1/20 0.44
ALDH1A1 P00352 1/20 0.41
GLA P06280 1/20 0.41
NPC1 O15118 2/20 0.40
MAPT P10636 2/20 0.40
RAB9A P51151 2/20 0.40
SMN1; SMN2 Q16637 1/20 0.40
CYP19A1 P11511 1/20 0.40
ITGA4 P13612 1/20 0.40
ITGB7 P26010 1/20 0.40
GAA P10253 1/20 0.39

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
SCHEMBL18940332 0.85 POLB (0.49) POLBMMP1MMP2MMP9MMP8
SCHEMBL4463941 0.80 LMNA (0.41) POLBALDH1A1
SCHEMBL13622743 0.78 MMP1 (0.51) POLBMMP1MMP2MMP9MMP8
SCHEMBL7092077 0.77 ALDH1A1 (0.49) POLBMMP1MMP2MMP9MMP8
SCHEMBL16307600 0.76 CYP17A1 (0.40) RAB9A
SCHEMBL15160073 0.76 HTT (0.53) POLBALOX5PKMHTTALDH1A1
SCHEMBL1954190 0.76 CXCR1 (0.54) POLBALOX5PKMHTTALDH1A1
SCHEMBL28573397 0.76 NPC1 (0.60) POLBPKMHTTALDH1A1NPC1
SCHEMBL18708055 0.76 ALDH1A1 (0.46) POLBMMP1MMP2MMP9MMP8
SCHEMBL6291707 0.76 CYP19A1 (0.43) ALDH1A1CYP19A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10004674-B2 Substituted p-phenylenediamines as new oxidation dye precursor products of the developer type HENKEL AG & CO. KGAA (DE) 2018-06-26 US disclosed
US-10004674-B2 Substituted p-phenylenediamines as new oxidation dye precursor products of the developer type HENKEL AG & CO. KGAA (DE) 2018-06-26 US disclosed
US-20170165166-A1 SUBSTITUTED P-PHENYLENEDIAMINES AS NEW OXIDATION DYE PRECURSOR PRODUCTS OF THE DEVELOPER TYPE HENKEL AG & CO. KGAA (DE) 2017-06-15 US disclosed
US-20170165166-A1 SUBSTITUTED P-PHENYLENEDIAMINES AS NEW OXIDATION DYE PRECURSOR PRODUCTS OF THE DEVELOPER TYPE HENKEL AG & CO. KGAA (DE) 2017-06-15 US disclosed
US-20170165166-A1 SUBSTITUTED P-PHENYLENEDIAMINES AS NEW OXIDATION DYE PRECURSOR PRODUCTS OF THE DEVELOPER TYPE HENKEL AG & CO. KGAA (DE) 2017-06-15 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 (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-10004674-B2 Substituted p-phenylenediamines as new oxidation dye precursor products of the developer type KRT18, H4C1; H4C2; H4C3; H4C4; H4C5; H4C6; H4C8; H4C9; H4C11; H4C12; H4C13; H4C14; H4C15; H4C16, H1-0 POLB 645/4885MMP1 1410/4885MMP2 1370/4885
US-20170165166-A1 SUBSTITUTED P-PHENYLENEDIAMINES AS NEW OXIDATION DYE PRECURSOR PRODUCTS OF THE DEVELOPER TYPE KRT18, H4C1; H4C2; H4C3; H4C4; H4C5; H4C6; H4C8; H4C9; H4C11; H4C12; H4C13; H4C14; H4C15; H4C16, H1-0 POLB 645/4885MMP1 1410/4885MMP2 1370/4885

“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.