SCHEMBL17838616

SCHEMBL17838616

CC1(C)CC(c2ccc(C(=O)O)c(C(=O)O)c2C2CC(C)(C)N(O)C(C)(C)C2)CC(C)(C)N1O.CC1(C)CC(c2ccc(C(=O)O)c(C3CC(C)(C)N(O)C(C)(C)C3)c2C(=O)O)CC(C)(C)N1O

nearest known ligand 0.32

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
GAA P10253 3/20 0.32
KDM4E B2RXH2 2/20 0.32
ALDH1A1 P00352 1/20 0.32
ALOX15 P16050 1/20 0.32
HAAO P46952 1/20 0.31
HTT P42858 1/20 0.31
KMT2A Q03164 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
SCHEMBL317241 0.96 GAA (0.34) GAAKDM4EALDH1A1ALOX15HAAO
SCHEMBL316852 0.95 GAA (0.35) GAAKDM4EALDH1A1ALOX15HAAO
SCHEMBL11164595 0.84 METAP2 (0.36)
SCHEMBL316278 0.83 HAAO (0.40) GAAKDM4EALDH1A1ALOX15HAAO
SCHEMBL11287699 0.83 ESR1 (0.33)
SCHEMBL8148845 0.82 KDM4E (0.37) GAAKDM4EALDH1A1ALOX15HTT
SCHEMBL10579305 0.82
SCHEMBL9739312 0.82 TSHR (0.33) KDM4EALDH1A1KMT2A
SCHEMBL7191505 0.81 GAA (0.39) GAAKDM4EALDH1A1ALOX15HAAO
SCHEMBL10576256 0.81 KDM4E (0.30) KDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9656930-B2 Online monitoring of polymerization inhibitors for control of undesirable polymerization ECOLAB USA INC. (US) 2017-05-23 US disclosed
US-20160176788-A1 ONLINE MONITORING OF POLYMERIZATION INHIBITORS FOR CONTROL OF UNDESIRABLE POLYMERIZATION ECOLAB USA INC. (US) 2016-06-23 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-20160176788-A1 ONLINE MONITORING OF POLYMERIZATION INHIBITORS FOR CONTROL OF UNDESIRABLE POLYMERIZATION PPOX, NOX4, NOX1 GAA 1483/4885KDM4E 929/4885ALDH1A1 2093/4885

“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.