SCHEMBL3601599

SCHEMBL3601599

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

nearest known ligand 0.40

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
CYP2D6 P10635 1/20 0.40
HDAC3 O15379 1/20 0.39
HDAC1 Q13547 1/20 0.39
HDAC2 Q92769 1/20 0.39
HDAC8 Q9BY41 1/20 0.39
HDAC6 Q9UBN7 1/20 0.39
GABRR1 P24046 2/20 0.31
HMGCR P04035 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
SCHEMBL14520421 1.00 CYP2D6 (0.40) CYP2D6HDAC3HDAC1HDAC2HDAC8
Hydrochloric Acid SCHEMBL6604109 0.98 CYP2D6 (0.39) CYP2D6HDAC3HDAC1HDAC2HDAC8
SCHEMBL2368380 0.91 CYP2D6 (0.42) CYP2D6HDAC3HDAC1HDAC2HDAC8
SCHEMBL29979714 0.86 CYP2D6 (0.41) CYP2D6HDAC3HDAC1HDAC2HDAC8
SCHEMBL6872772 0.86 CYP2D6 (0.41) CYP2D6HDAC3HDAC1HDAC2HDAC8
SCHEMBL469702 0.86 CYP2D6 (0.41) CYP2D6HDAC3HDAC1HDAC2HDAC8
SCHEMBL15887301 0.84 CYP2D6 (0.41) CYP2D6HDAC3HDAC1HDAC2HDAC8
SCHEMBL1172340 0.80 CYP2D6 (0.42) CYP2D6HDAC3HDAC1HDAC2HDAC8
SCHEMBL1172339 0.80 CYP2D6 (0.42) CYP2D6HDAC3HDAC1HDAC2HDAC8
SCHEMBL5013748 0.80 GABRR1 (0.46) CYP2D6HDAC3HDAC1HDAC2HDAC8

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100113802-A1 PROCESS FOR PREPARING AMORPHOUS ATORVASTATIN HEMI CALCIUM SALT AND ITS ITERMEDIATE CADILA PHARMACEUTICALS LIMITED (IN) 2010-05-06 US disclosed
US-20090081801-A1 Process for synthesis of pyrrole derivative, an intermediate for atorvastatin TEVA PHARMACEUTICALS USA, INC. 2009-03-26 US disclosed
WO-2008053312-A2 PROCESS FOR PREPARING AMORPHOUS ATORVASTATIN HEMI CALCIUM SALT AND ITS INTERMEDIATE CADILA PHARMACEUTICALS LIMITED (IN) 2008-05-08 WO disclosed
EP-1480943-A2 SYNTHESIS OF 3,5-DIHYDROXY-7-PYRROL-1-YL HEPTANOIC ACIDS Teva Pharmaceutical Industries Limited (IL) 2004-12-01 EP disclosed
WO-2004046105-A2 SYNTHESIS OF 3,5-DIHYDROXY-7-PYRROL-1-YL HEPTANOIC ACIDS TEVA PHARMACEUTICAL INDUSTRIES LTD. (IL) 2004-06-03 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 (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-20100113802-A1 PROCESS FOR PREPARING AMORPHOUS ATORVASTATIN HEMI CALCIUM SALT AND ITS ITERMEDIATE HMGCR, DHCR7, SPR CYP2D6 1273/4885HDAC3 1053/4885HDAC1 1509/4885
US-20090081801-A1 Process for synthesis of pyrrole derivative, an intermediate for atorvastatin COASY, HMGCR, ACACA CYP2D6 295/4885HDAC3 215/4885HDAC1 222/4885

“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.