SCHEMBL2106091

SCHEMBL2106091

Cc1[c]c(C)c(-c2ccccc2[N+](=O)[O-])c(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)c1

nearest known ligand 0.35

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.35
TDP1 Q9NUW8 2/20 0.35
HSD17B10 Q99714 2/20 0.34
KMT2A Q03164 3/20 0.34
MGAM O43451 2/20 0.33
GAA P10253 2/20 0.33
SI P14410 2/20 0.33
MGAM2 Q2M2H8 2/20 0.33
MAOB P27338 2/20 0.33
S100A4 P26447 2/20 0.33
PTPRC P08575 1/20 0.33
HSD11B1 P28845 1/20 0.32
PDK1 Q15118 1/20 0.32
PDK2 Q15119 1/20 0.32
PDK3 Q15120 1/20 0.32
PDK4 Q16654 1/20 0.32
LMNA P02545 2/20 0.32
MAPT P10636 2/20 0.31
MEN1 O00255 1/20 0.31
NPC1 O15118 1/20 0.31

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
SCHEMBL2106563 0.80
SCHEMBL2107348 0.80 HSD11B1 (0.35) HSD11B1
SCHEMBL2106609 0.80 TDP1 (0.34) ALDH1A1TDP1HSD17B10KMT2AMGAM
SCHEMBL2106566 0.79
SCHEMBL2107496 0.79 HSD11B1 (0.35) ALDH1A1KMT2AGAAHSD11B1PDK2
SCHEMBL2106579 0.79 ALDH1A1 (0.36) ALDH1A1TDP1HSD17B10KMT2AGAA
SCHEMBL2105230 0.78 MEN1 (0.38) ALDH1A1TDP1KMT2AMGAMGAA
SCHEMBL2105893 0.76 HSD11B1 (0.35) HSD11B1
SCHEMBL1948538 0.74 AR (0.35) PDK2
SCHEMBL1948962 0.73 MBNL1 (0.31) HSD11B1

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-8163804-B2 Composition for preventing harmful organisms MITSUI CHEMICALS, INC. (JP) 2012-04-24 US disclosed
US-20090162453-A1 COMPOSITION FOR PREVENTING HARMFUL ORGANISMS MITSUI CHEMICALS, INC (JP) 2009-06-25 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-20090162453-A1 COMPOSITION FOR PREVENTING HARMFUL ORGANISMS PRDX3, CYP1A1, GSTA1 ALDH1A1 406/4885TDP1 363/4885HSD17B10 1642/4885

“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.