SCHEMBL17857871

SCHEMBL17857871

CC(=O)C[n+]1cc(C)cc(C)c1

nearest known ligand 0.49

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 6/20 0.49
LMNA P02545 3/20 0.49
KMT2A Q03164 4/20 0.41
MEN1 O00255 2/20 0.41
KDM4E B2RXH2 2/20 0.41
CYP1A2 P05177 1/20 0.41
CYP2D6 P10635 1/20 0.41
HPGD P15428 1/20 0.41
MAPT P10636 3/20 0.40
PABPC1 P11940 1/20 0.36
ATM Q13315 1/20 0.36
TPMT P51580 1/20 0.34
SMN1; SMN2 Q16637 2/20 0.34
HSP90AA1 P07900 1/20 0.34
RAB9A P51151 1/20 0.33
HTT P42858 3/20 0.33
GFER P55789 1/20 0.30

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
SCHEMBL11926236 0.83 MAPT (0.43) ALDH1A1LMNAKMT2AMEN1KDM4E
SCHEMBL11925338 0.80 ATM (0.44) ALDH1A1LMNAKDM4EHPGDMAPT
SCHEMBL17857849 0.75 PABPC1 (0.63) ALDH1A1LMNAKMT2AKDM4EHPGD
SCHEMBL12789356 0.73 ALDH1A1 (0.44) ALDH1A1LMNAKMT2AMEN1CYP1A2
SCHEMBL11926127 0.71 MAPT (0.37) ALDH1A1LMNAKMT2AMEN1MAPT
Bromide SCHEMBL27175633 0.69 ALDH1A1 (0.72) ALDH1A1LMNAKMT2AMEN1KDM4E
Bromide SCHEMBL27175635 0.69 ALDH1A1 (0.68) ALDH1A1LMNAKMT2AMEN1KDM4E
SCHEMBL16624835 0.68
SCHEMBL11926384 0.68 CHRNA7 (0.43) ALDH1A1LMNAKMT2AMEN1KDM4E
Butanone SCHEMBL21932538 0.67 ALDH1A1 (0.59) ALDH1A1KMT2AMEN1CYP1A2HPGD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3233801-B1 USE OF PARTICULAR PYRIDINIUM SALTS FOR THE TREATMENT OF KERATIN SUBSTANCES, COMPOSITIONS AND IMPLEMENTATION METHODS OREAL (FR) 2022-06-08 EP disclosed
US-20170340543-A1 USE OF PARTICULAR PYRIDINIUM SALTS FOR THE TREATMENT OF KERATIN SUBSTANCES, COMPOSITIONS AND IMPLEMENTATION METHODS L'OREAL (FR) 2017-11-30 US disclosed
WO-2016097413-A1 USE OF PARTICULAR PYRIDINIUM SALTS FOR THE TREATMENT OF KERATIN SUBSTANCES, COMPOSITIONS AND IMPLEMENTATION METHODS L'OREAL (FR) 2016-06-23 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-20170340543-A1 USE OF PARTICULAR PYRIDINIUM SALTS FOR THE TREATMENT OF KERATIN SUBSTANCES, COMPOSITIONS AND IMPLEMENTATION METHODS KRT18, PLPBP, PNPO ALDH1A1 535/4885LMNA 1443/4885KMT2A 1799/4885

“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.