SCHEMBL20187587

SCHEMBL20187587

CC(C)N(CC(=O)OC(C)(C)C)C(=O)CBr

nearest known ligand 0.35

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
AKT1 P31749 1/20 0.35
CYP2D6 P10635 1/20 0.33
TRPA1 O75762 1/20 0.31
ALDH1A1 P00352 1/20 0.31
CA1 P00915 1/20 0.30
CA2 P00918 1/20 0.30
CA7 P43166 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
SCHEMBL1742305 0.78 AKT1 (0.39) AKT1CYP2D6TRPA1ALDH1A1
SCHEMBL20187633 0.77 CA12 (0.39) AKT1CYP2D6CA1CA2
SCHEMBL18894207 0.77 CA12 (0.39) AKT1TRPA1ALDH1A1CA1CA2
SCHEMBL20187503 0.75 PLA2G10 (0.36) CYP2D6ALDH1A1
SCHEMBL20187630 0.74 TRPA1 (0.36) AKT1TRPA1ALDH1A1CA1CA2
SCHEMBL5577164 0.74 CYP2D6 (0.39) CYP2D6CA1CA2CA7
SCHEMBL27420033 0.72 NR1D1 (0.38) CYP2D6CA1CA2CA7
SCHEMBL1742306 0.72 AKT1 (0.38) AKT1TRPA1ALDH1A1
SCHEMBL13981283 0.72 CYP2D6 (0.38) CYP2D6CA1CA2CA7
SCHEMBL3780438 0.71 CYP2D6 (0.35) CYP2D6CA1CA2CA7

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-11814369-B2 High relaxivity gadolinium chelate compounds for use in magnetic resonance imaging BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2023-11-14 US disclosed
US-20210221798-A1 HIGH RELAXIVITY GADOLINIUM CHELATE COMPOUNDS FOR USE IN MAGNETIC RESONANCE IMAGING BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2021-07-22 US disclosed
US-10975060-B2 High relaxivity gadolinium chelate compounds for use in magnetic resonance imaging BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2021-04-13 US disclosed
US-20200283420-A1 HIGH RELAXIVITY GADOLINIUM CHELATE COMPOUNDS FOR USE IN MAGNETIC RESONANCE IMAGING BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2020-09-10 US disclosed
EP-3544964-B1 HIGH RELAXIVITY GADOLINIUM CHELATE COMPOUNDS FOR USE IN MAGNETIC RESONANCE IMAGING Bayer Pharma AG (DE) 2020-06-17 EP disclosed
EP-3544964-A1 HIGH RELAXIVITY GADOLINIUM CHELATE COMPOUNDS FOR USE IN MAGNETIC RESONANCE IMAGING Bayer Pharma Aktiengesellschaft (DE) 2019-10-02 EP disclosed
CN-110035996-A Novel high relaxation gadolinium chelate compound for magnetic resonance imaging 拜耳医药股份公司 2019-07-19 CN disclosed
WO-2018096082-A1 HIGH RELAXIVITY GADOLINIUM CHELATE COMPOUNDS FOR USE IN MAGNETIC RESONANCE IMAGING BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2018-05-31 WO 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-20200283420-A1 HIGH RELAXIVITY GADOLINIUM CHELATE COMPOUNDS FOR USE IN MAGNETIC RESONANCE IMAGING RXFP1, RXFP2, RXFP3 AKT1 4839/4885CYP2D6 4798/4885TRPA1 3559/4885
US-11814369-B2 High relaxivity gadolinium chelate compounds for use in magnetic resonance imaging RXFP1, RXFP2, RXFP3 AKT1 4839/4885CYP2D6 4798/4885TRPA1 3559/4885
US-10975060-B2 High relaxivity gadolinium chelate compounds for use in magnetic resonance imaging RXFP1, RXFP2, RXFP3 AKT1 4839/4885CYP2D6 4798/4885TRPA1 3559/4885
US-20210221798-A1 HIGH RELAXIVITY GADOLINIUM CHELATE COMPOUNDS FOR USE IN MAGNETIC RESONANCE IMAGING RXFP1, RXFP2, RXFP3 AKT1 4839/4885CYP2D6 4798/4885TRPA1 3559/4885

“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.