SCHEMBL20346320

SCHEMBL20346320

CCOC(=O)C(C(=O)OCC)c1cccc(I)c1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ MMP8 P22894 1/20 0.50
▸ SLC6A3 Q01959 4/20 0.44
▸ CA12 O43570 2/20 0.40
▸ CA1 P00915 2/20 0.40
▸ CA2 P00918 2/20 0.40
▸ CA9 Q16790 2/20 0.40
▸ CA7 P43166 1/20 0.40
▸ CA14 Q9ULX7 1/20 0.40
▸ HDAC1 Q13547 1/20 0.39
▸ HDAC2 Q92769 1/20 0.39
▸ PIN1 Q13526 1/20 0.39
▸ SLC6A2 P23975 3/20 0.39
▸ SLC6A4 P31645 2/20 0.39
▸ CYP1A2 P05177 1/20 0.39
▸ SMN1; SMN2 Q16637 1/20 0.38
▸ MEN1 O00255 1/20 0.38
▸ NPC1 O15118 1/20 0.38
▸ KMT2A Q03164 1/20 0.38
▸ TSHR P16473 4/20 0.38
▸ MAPK1 P28482 2/20 0.38

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
SCHEMBL1491141 0.83 MMP8 (0.53) MMP8CA12CA1CA2CA9
SCHEMBL9052329 0.80 MMP8 (0.50) MMP8SMN1; SMN2MEN1NPC1KMT2A
SCHEMBL15645799 0.80 MMP8 (0.50) MMP8SMN1; SMN2MEN1KMT2ATDP1
SCHEMBL29824513 0.80 MMP8 (0.54) MMP8TSHRMAPK1L3MBTL1ALDH1A1
SCHEMBL290364 0.80 MMP8 (0.54) MMP8TSHRMAPK1L3MBTL1ALDH1A1
SCHEMBL15030577 0.79 MMP8 (0.51) MMP8SLC6A3CA12CA1CA2
SCHEMBL1041491 0.79 CYP4F2 (0.52) MMP8CA12CA1CA2CA9
SCHEMBL1433326 0.79 L3MBTL1 (0.56) MMP8TSHRMAPK1TDP1L3MBTL1
SCHEMBL266419 0.78 MMP8 (0.74) MMP8SLC6A3CA12CA1CA2
SCHEMBL28225086 0.78 MMP8 (0.48) MMP8CA12CA1CA2CA9

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-10364208-B2 Oxidative coupling of aryl boron reagents with SP3-carbon nucleophiles, and ambient decarboxylative arylation of malonate half-esters via oxidative catalysis THE GOVERNORS OF THE UNIVERSITY OF ALBERTA (CA) 2019-07-30 — — US disclosed
US-20180186721-A1 OXIDATIVE COUPLING OF ARYL BORON REAGENTS WITH SP3-CARBON NUCLEOPHILES, AND AMBIENT DECARBOXYLATIVE ARYLATION OF MALONATE HALF-ESTERS VIA OXIDATIVE CATALYSIS THE GOVERNORS OF THE UNIVERSITY OF ALBERTA (CA) 2018-07-05 — — US disclosed
US-20180186721-A1 OXIDATIVE COUPLING OF ARYL BORON REAGENTS WITH SP3-CARBON NUCLEOPHILES, AND AMBIENT DECARBOXYLATIVE ARYLATION OF MALONATE HALF-ESTERS VIA OXIDATIVE CATALYSIS THE GOVERNORS OF THE UNIVERSITY OF ALBERTA (CA) 2018-07-05 — — 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-10364208-B2 Oxidative coupling of aryl boron reagents with SP3-carbon nucleophiles, and ambient decarboxylative arylation of malonate half-esters via oxidative catalysis SOD1, AOC3, CBR3 MMP8 4481/4885SLC6A3 424/4885CA12 2835/4885
US-20180186721-A1 OXIDATIVE COUPLING OF ARYL BORON REAGENTS WITH SP3-CARBON NUCLEOPHILES, AND AMBIENT DECARBOXYLATIVE ARYLATION OF MALONATE HALF-ESTERS VIA OXIDATIVE CATALYSIS SOD1, AOC3, CBR3 MMP8 4481/4885SLC6A3 424/4885CA12 2835/4885

“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.

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