SCHEMBL1996669

SCHEMBL1996669

CC(C)(C)N1C(=O)C(NCC(=O)O)=C(c2ccccc2)S1(=O)=O.COc1ccc(COC(=O)CNC2=C(c3ccccc3)S(=O)(=O)N(C(C)(C)C)C2=O)cc1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 4/20 0.42
ALDH1A1 P00352 3/20 0.42
MAPT P10636 2/20 0.41
RAB9A P51151 2/20 0.41
NR1H2 P55055 1/20 0.40
NR1H3 Q13133 1/20 0.40
GAA P10253 1/20 0.39
TPSAB1 Q15661 2/20 0.38
TPSD1 Q9BZJ3 2/20 0.38
TPSG1 Q9NRR2 2/20 0.38
MEN1 O00255 2/20 0.38
SMN1; SMN2 Q16637 2/20 0.38
TP53 P04637 1/20 0.38
HPGD P15428 1/20 0.38
CYP1A2 P05177 1/20 0.38
CYP3A4 P08684 1/20 0.38
CYP2D6 P10635 1/20 0.38
CYP2C19 P33261 1/20 0.38
CHRM5 P08912 1/20 0.37
CHRM1 P11229 1/20 0.37

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
SCHEMBL2006558 0.97 KMT2A (0.44) KMT2AALDH1A1MAPTRAB9ANR1H2
SCHEMBL2006561 0.88 KMT2A (0.44) KMT2AALDH1A1MAPTRAB9AGAA
SCHEMBL1996986 0.86 NR1H2 (0.45) KMT2AALDH1A1RAB9ANR1H2NR1H3
SCHEMBL2001656 0.83 NR1H2 (0.53) ALDH1A1MAPTNR1H2NR1H3GAA
SCHEMBL30411787 0.78 NR1H2 (0.47) ALDH1A1MAPTRAB9ANR1H2NR1H3
SCHEMBL1996988 0.76 MEN1 (0.39) KMT2AALDH1A1MAPTRAB9ANR1H2
SCHEMBL2001237 0.75 NR1H2 (0.51) ALDH1A1MAPTNR1H2NR1H3GAA
SCHEMBL3487932 0.75 NR1H2 (0.65) KMT2AALDH1A1MAPTRAB9ANR1H2
SCHEMBL30411783 0.74 NR1H2 (0.41) KMT2AALDH1A1MAPTNR1H2NR1H3
SCHEMBL2006332 0.74 NR1H2 (0.41) KMT2AALDH1A1NR1H2NR1H3TPSAB1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7960380-B2 Non-anilinic derivatives of isothiazol-3(2H)-one 1,1-dioxides as liver X receptor modulators ASTRAZENECA AB (SE) 2011-06-14 US disclosed
US-20100227847-A1 Non-Anilinic Derivatives Of Isothiazol-3(2H)-one 1,1-Dioxides As Liver X Receptor Modulators ASTRAZENECA AB (SE) 2010-09-09 US disclosed
US-7723333-B2 Non-anilinic derivatives of isothiazol-3(2H)-one 1,1-dioxides as liver X receptor modulators ASTRAZENECA AB (SE) 2010-05-25 US disclosed
US-20090005353-A1 Non-Anilinic Derivatives of Isothiazol-3(2H)-one 1,1-Dioxides as Liver X Receptor Modulators ASTRAZENECA AB (SE) 2009-01-01 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 (2 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-20090005353-A1 Non-Anilinic Derivatives of Isothiazol-3(2H)-one 1,1-Dioxides as Liver X Receptor Modulators NR1H2, NR1H3, NR1I2 KMT2A 2880/4885ALDH1A1 2568/4885MAPT 2119/4885
US-20100227847-A1 Non-Anilinic Derivatives Of Isothiazol-3(2H)-one 1,1-Dioxides As Liver X Receptor Modulators NR1H2, NR1H3, NR1I2 KMT2A 2880/4885ALDH1A1 2568/4885MAPT 2119/4885

“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.