SCHEMBL16675253

SCHEMBL16675253

[2H]C([2H])([2H])C(C)(C(=O)O)C([2H])([2H])CC(C)(C)C

nearest known ligand 0.38

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
ACLY P53396 1/20 0.35
ACACB O00763 1/20 0.34
ACACA Q13085 1/20 0.34
CYP1A2 P05177 1/20 0.32
CYP2C9 P11712 1/20 0.32
TSHR P16473 2/20 0.31
ALDH1A1 P00352 1/20 0.31
TBXAS1 P24557 1/20 0.30
CYP2D6 P10635 1/20 0.30
CYP2C19 P33261 1/20 0.30
HIF1A Q16665 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
SCHEMBL16675268 0.82 ACLY (0.38) ACLYACACBACACACYP1A2CYP2C9
SCHEMBL16675245 0.77 TSHR (0.33) ACLYACACBACACATSHRALDH1A1
SCHEMBL16675250 0.75 TSHR (0.35) ACLYACACBACACATSHRALDH1A1
SCHEMBL16305064 0.73 ACLY (0.57) ACLYACACBACACACYP1A2CYP2C9
SCHEMBL16305062 0.73 ACLY (0.57) ACLYACACBACACACYP1A2CYP2C9
SCHEMBL2734695 0.71 ACLY (0.48) ACLYACACBACACACYP1A2CYP2C9
SCHEMBL15012695 0.70 ACLY (0.54) ACLYACACBACACACYP1A2CYP2C9
SCHEMBL15012488 0.70 ACLY (0.54) ACLYACACBACACACYP1A2CYP2C9
SCHEMBL27782620 0.67 ACLY (0.61) ACLYACACBACACACYP1A2CYP2C9
SCHEMBL1908888 0.67 ACLY (0.56) ACLYACACBACACACYP1A2CYP2C9

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-9637516-B2 Betulinic acid proline derivatives as HIV inhibitors HETERO RESEARCH FOUNDATION (IN) 2017-05-02 US disclosed
US-20150337004-A1 NOVEL BETULINIC ACID PROLINE DERIVATIVES AS HIV INHIBITORS HETERO LABS LIMITED (IN) 2015-11-26 US disclosed
US-20150119373-A1 NOVEL BETULINIC ACID DERIVATIVES AS HIV INHIBITORS HETERO LABS LIMITED (IN) 2015-04-30 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-20150119373-A1 NOVEL BETULINIC ACID DERIVATIVES AS HIV INHIBITORS BET1, PGGT1B, RABGGTB ACLY 2218/4885ACACB 1320/4885ACACA 850/4885
US-20150337004-A1 NOVEL BETULINIC ACID PROLINE DERIVATIVES AS HIV INHIBITORS BET1, PRR12, PELP1 ACLY 2292/4885ACACB 2658/4885ACACA 2118/4885

“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.