SCHEMBL4993974

SCHEMBL4993974

CCCCc1cc([N+](=O)[O-])c([N+](=O)[O-])c(C)c1C

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 5/20 0.42
MAPT P10636 4/20 0.42
ALDH1A1 P00352 3/20 0.42
L3MBTL1 Q9Y468 1/20 0.42
CYP3A4 P08684 3/20 0.37
MAPK1 P28482 2/20 0.37
GAA P10253 1/20 0.35
TSHR P16473 4/20 0.35
CYP1A2 P05177 1/20 0.34
ESR1 P03372 1/20 0.34
KMT2A Q03164 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.34
USP7 Q93009 1/20 0.34
VCAM1 P19320 1/20 0.33
HCAR3 P49019 1/20 0.33
POLB P06746 1/20 0.33
PKM P14618 1/20 0.33
GPR35 Q9HC97 1/20 0.33
GRIN2D O15399 1/20 0.33
GRIN3B O60391 1/20 0.33

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
SCHEMBL11119486 0.80 GPR35 (0.41) TDP1MAPTALDH1A1L3MBTL1GAA
SCHEMBL9641358 0.78 ALDH1A1 (0.56) TDP1MAPTALDH1A1L3MBTL1CYP3A4
SCHEMBL5029422 0.77 TDP1 (0.43) TDP1MAPTALDH1A1L3MBTL1CYP3A4
SCHEMBL9839842 0.77 MAPT (0.44) TDP1MAPTALDH1A1L3MBTL1CYP3A4
SCHEMBL6763394 0.76 ALDH1A1 (0.46) TDP1MAPTALDH1A1L3MBTL1CYP3A4
SCHEMBL10526558 0.76 ALDH1A1 (0.39) TDP1MAPTALDH1A1L3MBTL1MAPK1
Acetic Acid SCHEMBL11118104 0.76 ESR1 (0.40) TDP1MAPTALDH1A1L3MBTL1CYP3A4
SCHEMBL11118101 0.74 ALOX5 (0.44) TDP1MAPTALDH1A1L3MBTL1MAPK1
SCHEMBL9005441 0.74 ALDH1A1 (0.42) TDP1MAPTALDH1A1L3MBTL1TSHR
SCHEMBL28070827 0.73 ALDH1A1 (0.44) TDP1MAPTALDH1A1L3MBTL1CYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8961946-B2 Hair processing agent and method for permanent waving hair SHOWA DENKO K.K. (JP) 2015-02-24 US disclosed
CN-101669887-B Hair processing agent and method for permanent waving hair SHOWA DENKO KK 2012-12-05 CN disclosed
CN-101083975-B Hair treatment agent and hair waving method SHOWA DENKO KK 2010-12-01 CN disclosed
CN-101669887-A Hair processing agent and method for permanent waving hair SHOWA DENKO KK 2010-03-17 CN disclosed
US-20080085251-A1 even at a neutral to weakly acidic pH; a lactone or lactam having a mercapto group; with thioglycolic acid, thiolactic acid, cysteine, acetylcysteine, cysteamine, acylcysteamine; RESONAC CORPORATION (JP) 2008-04-10 US disclosed
CN-101083975-A Hair treatment agent and hair waving method SHOWA DENKO KK (JP) 2007-12-05 CN 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-20080085251-A1 even at a neutral to weakly acidic pH; a lactone or lactam having a mercapto group; with thioglycolic acid, thiolactic acid, cysteine, acetylcysteine, cysteamine, acylcysteamine; TST, CYSLTR1, CYSLTR2 TDP1 4784/4885MAPT 4300/4885ALDH1A1 672/4885

“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.