SCHEMBL5509859

SCHEMBL5509859

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

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SLC22A6 Q4U2R8 1/20 0.36
TDP1 Q9NUW8 1/20 0.35
CACNA2D1 P54289 2/20 0.34
CACNB3 P54284 1/20 0.34
CACNA1C Q13936 1/20 0.34
PGR P06401 1/20 0.34
ADRA1A P35348 1/20 0.34
HTR2B P41595 1/20 0.34
CACNA2D2 Q9NY47 1/20 0.34
ALDH1A1 P00352 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.33
MAPT P10636 1/20 0.32
GABRR1 P24046 2/20 0.31
LMNA P02545 1/20 0.31
GABRP O00591 2/20 0.30
GABRD O14764 2/20 0.30
GABRA1 P14867 2/20 0.30
GABRB1 P18505 2/20 0.30
GABRG2 P18507 2/20 0.30
GABRB3 P28472 2/20 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
SCHEMBL26754076 1.00 SLC22A6 (0.36) SLC22A6TDP1CACNA2D1CACNB3CACNA1C
SCHEMBL26754075 1.00 SLC22A6 (0.36) SLC22A6TDP1CACNA2D1CACNB3CACNA1C
SCHEMBL5509970 0.80 SLC22A6 (0.39) SLC22A6TDP1CACNA2D1CACNB3CACNA1C
SCHEMBL13588557 0.80 SLC22A6 (0.39) SLC22A6TDP1CACNA2D1CACNB3CACNA1C
SCHEMBL9844010 0.77 HTT (0.32) SLC22A6ALDH1A1
SCHEMBL12868911 0.76 TSHR (0.37) ALDH1A1SMN1; SMN2MAPT
SCHEMBL1902452 0.75 SLC22A6 (0.39) SLC22A6TDP1CACNA2D1CACNB3CACNA1C
SCHEMBL30782438 0.75 SLC22A6 (0.39) SLC22A6TDP1CACNA2D1CACNB3CACNA1C
SCHEMBL191972 0.75 SLC22A6 (0.39) SLC22A6TDP1CACNA2D1CACNB3CACNA1C
SCHEMBL4285661 0.75 SLC22A6 (0.39) SLC22A6TDP1CACNA2D1CACNB3CACNA1C

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 22 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
JP-8268954-A None JP disclosed
US-9062028-B2 Bicyclic nitrogen containing heteroaryl TGR5 receptor modulators BRISTOL-MYERS SQUIBB COMPANY (US) 2015-06-23 US disclosed
US-20140080788-A1 NOVEL BICYCLIC NITROGEN CONTAINING HETEROARYL TGR5 RECEPTOR MODULATORS BRISTOL-MYERS SQUIBB COMPANY 2014-03-20 US disclosed
US-8642576-B2 Heterocyclic CETP inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2014-02-04 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-20120322761-A1 HETEROCYCLIC CETP INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2012-12-20 US disclosed
US-8304403-B2 Heterocyclic CETP inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2012-11-06 US disclosed
US-8304403-B2 Heterocyclic CETP inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2012-11-06 US disclosed
US-20120208813-A1 3-CARBAMOYL-2-PYRIDONE DERIVATIVES SHIONOGI & CO., LTD. 2012-08-16 US disclosed
US-7888376-B2 Cholesteryl ester transfer protein (CETP) inhibitors; atherosclerosis and cardiovascular diseases; N-(1-(5-chloropyridin-2-yl)-1-(3-fluoro-5-(trifluoromethyl)phenyl)-2-phenylethyl)-4-(trifluoromethyl)thiazol-2-amine; Alzheimer's, atherosclerosis, venous thrombosis, peripheral vascular disease BRISTOL-MYERS SQUIBB COMPANY (US) 2011-02-15 US disclosed
US-7888376-B2 Cholesteryl ester transfer protein (CETP) inhibitors; atherosclerosis and cardiovascular diseases; N-(1-(5-chloropyridin-2-yl)-1-(3-fluoro-5-(trifluoromethyl)phenyl)-2-phenylethyl)-4-(trifluoromethyl)thiazol-2-amine; Alzheimer's, atherosclerosis, venous thrombosis, peripheral vascular disease BRISTOL-MYERS SQUIBB COMPANY (US) 2011-02-15 US disclosed
US-20100267669-A1 HETEROCYCLIC CETP INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2010-10-21 US disclosed
US-20100267669-A1 HETEROCYCLIC CETP INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2010-10-21 US disclosed
US-7790770-B2 Heterocyclic CETP inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2010-09-07 US disclosed
US-20080103139-A1 3-Carbamoyl-2-Pyridone Derivative SHIONOGI & CO. LTD. (JP) 2008-05-01 US disclosed
US-20070161685-A1 HETEROCYCLIC CETP INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2007-07-12 US disclosed
US-20070161685-A1 HETEROCYCLIC CETP INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2007-07-12 US disclosed
US-20070135631-A1 HETEROCYCLIC CETP INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2007-06-14 US disclosed
JP-H08268954-A DERIVATIVE OF 3-CF3 CARBOXYLIC ACID AND HERBICIDE INCLUDING THE SAME MITSUBISHI CHEM CORP 1996-10-15 JP 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 (7 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-20070161685-A1 HETEROCYCLIC CETP INHIBITORS CETP, CES1, NPC1 SLC22A6 2722/4885TDP1 610/4885CACNA2D1 3880/4885
US-20120208813-A1 3-CARBAMOYL-2-PYRIDONE DERIVATIVES CNR2, CNR1, HRH4 SLC22A6 2964/4885TDP1 4135/4885CACNA2D1 450/4885
US-20070135631-A1 HETEROCYCLIC CETP INHIBITORS CETP, CES1, NPC1 SLC22A6 2722/4885TDP1 610/4885CACNA2D1 3880/4885
US-20080103139-A1 3-Carbamoyl-2-Pyridone Derivative CNR1, CNR2, HRH4 SLC22A6 2939/4885TDP1 4197/4885CACNA2D1 681/4885
US-20140080788-A1 NOVEL BICYCLIC NITROGEN CONTAINING HETEROARYL TGR5 RECEPTOR MODULATORS GRK5, GPBAR1, GPR55 SLC22A6 1327/4885TDP1 1315/4885CACNA2D1 3895/4885
US-20120322761-A1 HETEROCYCLIC CETP INHIBITORS CETP, CES1, NPC1 SLC22A6 2722/4885TDP1 610/4885CACNA2D1 3880/4885
US-20100267669-A1 HETEROCYCLIC CETP INHIBITORS CETP, CES1, NPC1 SLC22A6 2722/4885TDP1 610/4885CACNA2D1 3880/4885

“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.