SCHEMBL12849271

SCHEMBL12849271

CC(C)NC(=O)/C=C(/C(C)C)C(F)(F)F

nearest known ligand 0.43

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.43
ALDH1A1 P00352 1/20 0.41
GAA P10253 1/20 0.41
MLYCD O95822 1/20 0.37
CA12 O43570 1/20 0.30
CA1 P00915 1/20 0.30
CA2 P00918 1/20 0.30
MMP1 P03956 1/20 0.30
MMP2 P08253 1/20 0.30
MMP9 P14780 1/20 0.30
MMP8 P22894 1/20 0.30
CA9 Q16790 1/20 0.30
NPSR1 Q6W5P4 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
SCHEMBL12849269 1.00 TSHR (0.43) TSHRALDH1A1GAAMLYCDCA12
SCHEMBL13196359 0.78 POLB (0.34)
SCHEMBL13174370 0.78 POLB (0.34)
SCHEMBL13196154 0.78 TSHR (0.45) TSHRALDH1A1GAAMLYCDCA12
SCHEMBL12849316 0.78 TSHR (0.45) TSHRALDH1A1GAAMLYCDCA12
SCHEMBL13196340 0.77 LTB4R (0.33)
SCHEMBL5518600 0.74 NR4A1 (0.33)
SCHEMBL5512966 0.74 NR4A1 (0.33)
SCHEMBL16532708 0.73 TSHR (0.54) TSHRALDH1A1GAAMLYCDCA12
SCHEMBL13196153 0.71 TSHR (0.38) TSHRALDH1A1GAAMLYCD

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
US-20120258967-A1 PI3 KINASE INHIBITORS AND USES THEREOF AVILA THERAPEUTICS, INC. (US) 2012-10-11 US disclosed
US-20120258967-A1 PI3 KINASE INHIBITORS AND USES THEREOF AVILA THERAPEUTICS, INC. (US) 2012-10-11 US disclosed
WO-2012122383-A2 PI3 KINASE INHIBITORS AND USES THEREOF AVILA THERAPEUTICS, INC. (US) 2012-09-13 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-20120258967-A1 PI3 KINASE INHIBITORS AND USES THEREOF PIK3CA, PIK3CB, PIK3C2B TSHR 4020/4885ALDH1A1 4394/4885GAA 823/4885

“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.