SCHEMBL6732896

SCHEMBL6732896

C=CC(=O)OC(C(C)(C)C)C(C)(C)C

nearest known ligand 0.40

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
TSHR P16473 8/20 0.40
ALDH1A1 P00352 5/20 0.34
TP53 P04637 3/20 0.34
HIF1A Q16665 3/20 0.34
CYP3A4 P08684 2/20 0.34
MAPK1 P28482 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.34
HPGD P15428 1/20 0.34
HSD17B10 Q99714 1/20 0.33
THRB P10828 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
SCHEMBL4133127 0.81 TSHR (0.40) TSHRALDH1A1TP53HIF1ACYP3A4
SCHEMBL9004562 0.79 TSHR (0.43) TSHRALDH1A1TP53HIF1ACYP3A4
SCHEMBL398079 0.79 TSHR (0.39) TSHRALDH1A1TP53HIF1ACYP3A4
SCHEMBL26362999 0.79 TSHR (0.35) TSHRALDH1A1TP53HIF1ACYP3A4
SCHEMBL25385183 0.79 TSHR (0.35) TSHRALDH1A1TP53HIF1ACYP3A4
SCHEMBL6524585 0.77 TSHR (0.42) TSHRALDH1A1TP53HIF1ACYP3A4
SCHEMBL9005306 0.77 TSHR (0.38) TSHRALDH1A1TP53HIF1ACYP3A4
SCHEMBL30307070 0.77 TSHR (0.38) TSHRALDH1A1TP53HIF1ACYP3A4
SCHEMBL62949 0.76 TSHR (0.35) TSHRALDH1A1TP53HIF1ACYP3A4
SCHEMBL6782736 0.76 TSHR (0.41) TSHRALDH1A1TP53HIF1ACYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130081999-A1 Bridged Macrocyclic Module Compositions WHITEFORD JEFFERY A (US) 2013-04-04 US disclosed
US-8182695-B2 Bridged macrocyclic module compositions WHITEFORD JEFFERY A (US) 2012-05-22 US disclosed
US-7989600-B2 Bioconjugation; drug screening GLAXOSMITHKLINE ISTRAZIVACKI CENTAR ZAGREB D.O.O. 2011-08-02 US disclosed
US-20080290034-A1 Bridged macrocyclic module compositions COVALENT PARTNERS LLC 2008-11-27 US disclosed
US-20080241959-A1 Macrolide Compounds Containing Biotin and Photo-Affinity Group for Macrolide Target Identification GLAXOSMITHKLINE ISTRAZIVACKI CENTAR ZAGREB D.O.O. (HR) 2008-10-02 US disclosed
US-7368564-B2 Bridged macrocyclic module compositions COVALENT PARTNERS, LLC (US) 2008-05-06 US disclosed
US-20080096830-A1 Anti-Inflammatory Macrolide Conjugates GLAXOSMITHKLINE ISTRAZIVACKI CENTAR ZAGREB D.O.O. (HR) 2008-04-24 US disclosed
US-7157433-B2 Compounds, compositions as carriers for steroid/nonsteroid anti-inflammatory; antienoplastic and antiviral active molecules GLAXOSMITHKLINE ISTRAZIVACKI CENTAR ZAGREB (HR) 2007-01-02 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 (4 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-20080241959-A1 Macrolide Compounds Containing Biotin and Photo-Affinity Group for Macrolide Target Identification BTD, HLCS, MRPL12 TSHR 1578/4885ALDH1A1 4489/4885TP53 4038/4885
US-20080096830-A1 Anti-Inflammatory Macrolide Conjugates NLRP3, IL1B, MPO TSHR 4179/4885ALDH1A1 602/4885TP53 4390/4885
US-20130081999-A1 Bridged Macrocyclic Module Compositions SBDS, NCL, INTS6 TSHR 4727/4885ALDH1A1 4017/4885TP53 2708/4885
US-20080290034-A1 Bridged macrocyclic module compositions SBDS, NCL, INTS6 TSHR 4746/4885ALDH1A1 3961/4885TP53 2853/4885

“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.