SCHEMBL4845008

SCHEMBL4845008

O=[N+]([O-])c1cc(CF)ccc1NCCO

nearest known ligand 0.63

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.63
TSHR P16473 2/20 0.63
TDP1 Q9NUW8 2/20 0.63
PKM P14618 2/20 0.53
MAPT P10636 6/20 0.51
KAT2B Q92831 1/20 0.51
RAB9A P51151 2/20 0.49
KMT2A Q03164 2/20 0.48
PRSS1 P07477 4/20 0.47
HCAR3 P49019 2/20 0.47
LMNA P02545 1/20 0.46
POLB P06746 1/20 0.46
GALR3 O60755 1/20 0.46
SMN1; SMN2 Q16637 1/20 0.46

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
SCHEMBL1886423 0.88 ALDH1A1 (0.62) ALDH1A1TSHRTDP1PKMMAPT
SCHEMBL5983182 0.85 KAT2B (0.69) ALDH1A1TSHRTDP1PKMMAPT
SCHEMBL29392416 0.83 ALDH1A1 (0.68) ALDH1A1TSHRTDP1PKMMAPT
SCHEMBL127370 0.83 ALDH1A1 (0.68) ALDH1A1TSHRTDP1PKMMAPT
SCHEMBL5017636 0.82 ALDH1A1 (0.66) ALDH1A1TSHRTDP1PKMMAPT
SCHEMBL7719476 0.81 TDP1 (0.42) ALDH1A1TSHRTDP1PKMMAPT
SCHEMBL8053888 0.80 ALDH1A1 (0.63) ALDH1A1TSHRTDP1PKMMAPT
SCHEMBL29410422 0.80 ALDH1A1 (0.63) ALDH1A1TSHRTDP1PKMMAPT
SCHEMBL563763 0.80 PKM (0.67) ALDH1A1TSHRTDP1PKMMAPT
SCHEMBL24055 0.80 ALDH1A1 (0.63) ALDH1A1TSHRTDP1PKMMAPT

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-9504637-B2 Coloring agents and methods of use thereof LIVING PROOF, INC. (US) 2016-11-29 US disclosed
US-20160106648-A1 COLORING AGENTS AND METHODS OF USE THEREOF LIVING PROOF, INC. (US) 2016-04-21 US disclosed
US-9248086-B2 Coloring agents and methods of use thereof LIVING PROOF, INC. (US) 2016-02-02 US disclosed
US-20150174026-A1 COLORING AGENTS AND METHODS OF USE THEREOF LIVING PROOF, INC. 2015-06-25 US disclosed
US-7341604-B2 Highly affine cosmetic agent WELLA AG (DE) 2008-03-11 US disclosed
US-20060174423-A1 Highly affine cosmetic agent Wella GmbH (DE) 2006-08-10 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 (3 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-20060174423-A1 Highly affine cosmetic agent TYR, ENO1, CUTA ALDH1A1 1573/4885TSHR 787/4885TDP1 2803/4885
US-20160106648-A1 COLORING AGENTS AND METHODS OF USE THEREOF MPO, HLA-C, ADH7 ALDH1A1 192/4885TSHR 4752/4885TDP1 841/4885
US-20150174026-A1 COLORING AGENTS AND METHODS OF USE THEREOF MPO, HLA-C, ADH7 ALDH1A1 192/4885TSHR 4752/4885TDP1 841/4885

“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.