SCHEMBL5509970

SCHEMBL5509970

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

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SLC22A6 Q4U2R8 1/20 0.39
TDP1 Q9NUW8 1/20 0.38
CACNA2D1 P54289 2/20 0.37
ADRA1A P35348 2/20 0.37
CACNB3 P54284 1/20 0.37
CACNA1C Q13936 1/20 0.37
PGR P06401 1/20 0.37
HTR2B P41595 1/20 0.37
CACNA2D2 Q9NY47 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.36
HMGCR P04035 1/20 0.36
CHRM1 P11229 1/20 0.36
TBXA2R P21731 1/20 0.36
PGD P52209 1/20 0.35
CYP2D6 P10635 1/20 0.35
TSHR P16473 1/20 0.35
CYP2C19 P33261 1/20 0.35
HIF1A Q16665 1/20 0.35
MAPT P10636 1/20 0.34
GABRR1 P24046 2/20 0.33

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
SCHEMBL13588557 1.00 SLC22A6 (0.39) SLC22A6TDP1CACNA2D1ADRA1ACACNB3
SCHEMBL5509859 0.80 SLC22A6 (0.36) SLC22A6TDP1CACNA2D1ADRA1ACACNB3
SCHEMBL26754076 0.80 SLC22A6 (0.36) SLC22A6TDP1CACNA2D1ADRA1ACACNB3
SCHEMBL26754075 0.80 SLC22A6 (0.36) SLC22A6TDP1CACNA2D1ADRA1ACACNB3
SCHEMBL7927452 0.80 SLC22A6 (0.32) SLC22A6TDP1CACNA2D1ADRA1ACACNB3
SCHEMBL15905914 0.79 ALDH1A1 (0.50) TDP1
SCHEMBL22028542 0.78 TDP1 (0.39) SLC22A6TDP1ADRA1ASMN1; SMN2HMGCR
SCHEMBL3853195 0.77 SLC7A5 (0.46) SLC22A6TDP1SMN1; SMN2CYP2D6CYP2C19
SCHEMBL23913764 0.76 SLC22A6 (0.41) SLC22A6TDP1CACNA2D1ADRA1ACACNB3
SCHEMBL1572820 0.76 SLC22A6 (0.41) SLC22A6TDP1CACNA2D1ADRA1ACACNB3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8993780-B2 Amide derivatives of N-urea substituted amino acids as formyl peptide receptor like-1 (FPRL-1) receptor modulators ALLERGAN, INC. (US) 2015-03-31 US disclosed
US-8367666-B2 3-carbamoyl-2-pyridone derivatives SHIONOGI & CO., LTD. (JP) 2013-02-05 US disclosed
US-8367666-B2 3-carbamoyl-2-pyridone derivatives SHIONOGI & CO., LTD. (JP) 2013-02-05 US disclosed
US-20120208813-A1 3-CARBAMOYL-2-PYRIDONE DERIVATIVES SHIONOGI & CO., LTD. 2012-08-16 US disclosed
US-8178681-B2 methyl 3-methyl-2-{[2-oxo-1-(2-oxo-ethyl)-1,2,5,6,7,8,9,10-octahydro-cycloocta[b]pyridine-3-carbonyl]-amino}-butyrate; cannabinoid receptor agonist; antiinflammatory agent, immunostimulant, analgesic; atopic dermatitis; excellent in photostability, and have excellent transdermal and oral absorbency SHIONOGI & CO., LTD. (JP) 2012-05-15 US disclosed
US-8178681-B2 methyl 3-methyl-2-{[2-oxo-1-(2-oxo-ethyl)-1,2,5,6,7,8,9,10-octahydro-cycloocta[b]pyridine-3-carbonyl]-amino}-butyrate; cannabinoid receptor agonist; antiinflammatory agent, immunostimulant, analgesic; atopic dermatitis; excellent in photostability, and have excellent transdermal and oral absorbency SHIONOGI & CO., LTD. (JP) 2012-05-15 US disclosed
US-20080103139-A1 3-Carbamoyl-2-Pyridone Derivative SHIONOGI & CO. LTD. (JP) 2008-05-01 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-20120208813-A1 3-CARBAMOYL-2-PYRIDONE DERIVATIVES CNR2, CNR1, HRH4 SLC22A6 2964/4885TDP1 4135/4885CACNA2D1 450/4885
US-20080103139-A1 3-Carbamoyl-2-Pyridone Derivative CNR1, CNR2, HRH4 SLC22A6 2939/4885TDP1 4197/4885CACNA2D1 681/4885

“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.