SCHEMBL13066044

SCHEMBL13066044

CCC(=O)C#CC(C)(C)C

nearest known ligand 0.32

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 2/20 0.32
ALDH1A1 P00352 2/20 0.32
FFAR3 O14843 1/20 0.32
SOAT1 P35610 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
SCHEMBL14969558 0.80 CES2 (0.38) ALDH1A1FFAR3
SCHEMBL14616970 0.77
SCHEMBL18867193 0.77 CES1 (0.42) TDP1ALDH1A1
SCHEMBL2123312 0.76 ALDH1A1 (0.44) TDP1ALDH1A1FFAR3SOAT1
SCHEMBL18867192 0.73
SCHEMBL7614203 0.73 ALDH1A1 (0.40) ALDH1A1SOAT1
SCHEMBL13433279 0.73
SCHEMBL16885822 0.71 ALDH1A1 (0.39) TDP1ALDH1A1FFAR3SOAT1
SCHEMBL7591611 0.71 ALDH1A1 (0.30) ALDH1A1
SCHEMBL24167939 0.70 HCAR2 (0.35) TDP1ALDH1A1

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-20160002176-A1 ERK INHIBITORS AND USES THEREOF CELGENE AVILOMICS RESEARCH, INC. (US) 2016-01-07 US disclosed
US-20100280246-A1 ENERGY TRANSFER DYES WITH ENHANCED FLUORESCENCE APPLERA CORPORATION (US) 2010-11-04 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-20160002176-A1 ERK INHIBITORS AND USES THEREOF MAPK1, MAPK3, MAP4K2 TDP1 2480/4885ALDH1A1 2289/4885FFAR3 4325/4885
US-20100280246-A1 ENERGY TRANSFER DYES WITH ENHANCED FLUORESCENCE SLC25A21, ZCCHC8, ZDHHC7 TDP1 3126/4885ALDH1A1 324/4885FFAR3 2417/4885

“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.