SCHEMBL18798472

SCHEMBL18798472

O=C(O)CC(CC(=O)O)(C(=O)O)C(O)[SH](=O)=O

nearest known ligand 0.39

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
ACLY P53396 3/20 0.39
CPT2 P23786 1/20 0.39
ALDH1A1 P00352 1/20 0.37
CYP2D6 P10635 1/20 0.36
TSHR P16473 1/20 0.36
CYP2C19 P33261 1/20 0.36
HIF1A Q16665 1/20 0.36
HMGCR P04035 1/20 0.32
CHRM1 P11229 1/20 0.32
TBXA2R P21731 1/20 0.32
ADRA1A P35348 1/20 0.32

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
SCHEMBL18798464 0.72 ALDH1A1 (0.33) ACLYCPT2ALDH1A1CYP2D6TSHR
SCHEMBL19258711 0.72 ALDH1A1 (0.46) ACLYCPT2ALDH1A1CYP2D6TSHR
SCHEMBL12528005 0.71 ACLY (0.58) ACLYCPT2ALDH1A1CYP2D6TSHR
SCHEMBL23772237 0.69 CYP2C19 (0.46) ACLYCPT2ALDH1A1CYP2D6TSHR
SCHEMBL12524010 0.69 ACLY (0.43) ACLYCPT2ALDH1A1CYP2D6TSHR
SCHEMBL18798915 0.69 ACLY (0.43) ACLYCPT2ALDH1A1CYP2D6TSHR
SCHEMBL12458905 0.68 ACLY (0.39) ACLYCPT2ALDH1A1CYP2D6TSHR
SCHEMBL18798923 0.67 ACLY (0.38) ACLYCPT2ALDH1A1CYP2D6TSHR
SCHEMBL12458904 0.62 ACLY (0.38) ACLYCPT2ALDH1A1CYP2D6TSHR
SCHEMBL22421672 0.61 CYP2C19 (0.43) ACLYCPT2ALDH1A1CYP2D6TSHR

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-20170232013-A1 COMPOSITIONS AND METHODS FOR THE TREATMENT OF MUSCULOSKELETAL RELATED DISEASES AND DISORDERS USING METAL ION-CITRATE ANALOG COMPLEXES THE CHARLOTTE-MECKLENBURG HOSPITAL AUTHORITY D/B/A ATRIUM HEALTH 2017-08-17 US disclosed
US-9636352-B2 Compositions and methods for the treatment of musculoskeletal related diseases and disorders using metal ion-citrate analog complexes THE CHARLOTTE-MECKLENBURG HOSPITAL AUTHORITY (US) 2017-05-02 US disclosed
US-20120238521-A1 Compositions and Methods for the Treatment of Musculoskeletal Related Diseases and Disorders Using Metal Ion-Citrate Analog Complexes The Charlotte-Mecklenbury Hospital Authority d/b/a Carolinas Medical Center (US) 2012-09-20 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-20170232013-A1 COMPOSITIONS AND METHODS FOR THE TREATMENT OF MUSCULOSKELETAL RELATED DISEASES AND DISORDERS USING METAL ION-CITRATE ANALOG COMPLEXES CS, ACLY, CA5A ACLY 2/4885CPT2 288/4885ALDH1A1 1294/4885
US-20120238521-A1 Compositions and Methods for the Treatment of Musculoskeletal Related Diseases and Disorders Using Metal Ion-Citrate Analog Complexes CS, ACLY, CA5A ACLY 2/4885CPT2 288/4885ALDH1A1 1294/4885

“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.