SCHEMBL4615093

SCHEMBL4615093

CC1=[N+](C)c2ccc([N+](=O)[O-])cc2C1(C)C.F[B-](F)(F)F

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ESPL1 Q14674 4/20 0.43
ACHE P22303 3/20 0.40
ALDH1A1 P00352 4/20 0.40
TSHR P16473 4/20 0.40
MAPT P10636 4/20 0.40
TDP1 Q9NUW8 3/20 0.40
MCL1 Q07820 2/20 0.40
APAF1 O14727 1/20 0.40
CACNA1B Q00975 1/20 0.40
APBA1 Q02410 1/20 0.40
CYP3A4 P08684 3/20 0.38
HSD17B10 Q99714 1/20 0.36
KDM4E B2RXH2 1/20 0.36
NPSR1 Q6W5P4 1/20 0.36
PTPRC P08575 1/20 0.36
S100A4 P26447 1/20 0.36
PDE2A O00408 1/20 0.35
PDE5A O76074 1/20 0.35
ALOX15 P16050 1/20 0.35
NFKB1 P19838 1/20 0.35

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
SCHEMBL4615179 0.94 ESPL1 (0.47) ESPL1ACHEALDH1A1TSHRMAPT
Hydrochloric Acid SCHEMBL4614659 0.93 ESPL1 (0.49) ESPL1ACHEALDH1A1TSHRMAPT
Bromide SCHEMBL4614053 0.93 ESPL1 (0.46) ESPL1ACHEALDH1A1TSHRMAPT
Sulfuric Acid SCHEMBL4614640 0.90 ESPL1 (0.43) ESPL1ACHEALDH1A1TSHRMAPT
Sulfuric Acid SCHEMBL4614646 0.87 MAPT (0.42) ESPL1ACHEALDH1A1TSHRMAPT
SCHEMBL7740556 0.83 ACHE (0.41) ESPL1ACHEALDH1A1TSHRMAPT
Iodide SCHEMBL29419509 0.81 TSHR (0.43) ESPL1ACHEALDH1A1TSHRMAPT
Iodide SCHEMBL28708116 0.81 TSHR (0.43) ESPL1ACHEALDH1A1TSHRMAPT
SCHEMBL10623250 0.75 ESPL1 (0.40) ESPL1ALDH1A1TSHRMAPTTDP1
SCHEMBL10082444 0.75 MAPT (0.61) ESPL1ACHEALDH1A1TSHRMAPT

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
EP-1699427-B1 AGENT AND METHOD FOR OXIDATIVELY DYING KERATIN FIBERS WELLA AG (DE) 2008-02-27 EP claimed
US-7244278-B2 Agent and method for oxidative coloring of keratin fibers WELLA AG (DE) 2007-07-17 US claimed
US-20070067927-A1 Agent and method for oxidative coloring of keratin fibers HFC PRESTIGE INTERNATIONAL HOLDING SWITZERLAND S.A.R.L (CH) 2007-03-29 US claimed
US-7244278-B2 Agent and method for oxidative coloring of keratin fibers WELLA AG (DE) 2007-07-17 US disclosed
US-20070067927-A1 Agent and method for oxidative coloring of keratin fibers HFC PRESTIGE INTERNATIONAL HOLDING SWITZERLAND S.A.R.L (CH) 2007-03-29 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 (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-20070067927-A1 Agent and method for oxidative coloring of keratin fibers KRT18, KIT, AOC1 ESPL1 2311/4885ACHE 489/4885ALDH1A1 137/4885

“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.