SCHEMBL3163754

SCHEMBL3163754

CC(C)(C)OC(=O)C(C)(C(=O)O)N1CCCCC1

nearest known ligand 0.38

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
HPGD P15428 1/20 0.38
ALDH1A1 P00352 1/20 0.36
DGAT1 O75907 1/20 0.35
CTSK P43235 2/20 0.33
USP2 O75604 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33
EPHX1 P07099 1/20 0.33
CHRM3 P20309 4/20 0.33
NPSR1 Q6W5P4 1/20 0.32
PREP P48147 2/20 0.32
CYP2B6 P20813 1/20 0.32
CTSL P07711 1/20 0.31
CTSB P07858 1/20 0.31
HSD17B10 Q99714 1/20 0.31

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
SCHEMBL6879309 0.82 ALDH1A1 (0.44) HPGDALDH1A1SMN1; SMN2CHRM3CYP2B6
SCHEMBL2433990 0.74 DGAT1 (0.35) HPGDDGAT1CTSKUSP2SMN1; SMN2
SCHEMBL18921418 0.74 CTSK (0.42) HPGDALDH1A1DGAT1CTSKUSP2
SCHEMBL10728745 0.73 HPGD (0.30) HPGD
SCHEMBL2433463 0.72 DGAT1 (0.36) HPGDDGAT1CTSKUSP2SMN1; SMN2
SCHEMBL4948386 0.72 DGAT1 (0.41) HPGDDGAT1CTSKUSP2SMN1; SMN2
SCHEMBL28750768 0.72 DGAT1 (0.36) HPGDDGAT1CTSKUSP2SMN1; SMN2
SCHEMBL8827280 0.71 ALDH1A1 (0.45) HPGDALDH1A1SMN1; SMN2CHRM3CYP2B6
SCHEMBL72410 0.69 DGAT1 (0.38) HPGDDGAT1CTSKUSP2SMN1; SMN2
SCHEMBL8563199 0.69 CTSK (0.36) HPGDDGAT1CTSKUSP2SMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7700591-B2 Benzoxazinyl-amidocyclopentyl-heterocyclic modulators of chemokine receptors MERCK & CO., INC. (US) 2010-04-20 US disclosed
EP-1615699-B1 BENZOXAZINYL-AMIDOCYCLOPENTYL-HETEROCYCLIC MODULATORS OF CHEMOKINE RECEPTORS MERCK SHARP & DOHME (US) 2010-03-24 EP disclosed
US-20070238723-A1 Benzoxazinyl-amidocyclopentyl-heterocyclic modulators of chemokine receptors GOBLE STEPHEN D 2007-10-11 US disclosed
US-20060069088-A1 Benzoxazinyl-amidocyclopentyl-heterocyclic modulators of chemokine receptors MERCK SHARP & DOHME LLC 2006-03-30 US disclosed
EP-1615699-A2 BENZOXAZINYL-AMIDOCYCLOPENTYL-HETEROCYCLIC MODULATORS OF CHEMOKINE RECEPTORS Merck & Co., Inc. (US) 2006-01-18 EP disclosed
WO-2004092124-A2 BENZOXAZINYL-AMIDOCYCLOPENTYL-HETEROCYCLIC MODULATORS OF CHEMOKINE RECEPTORS MERCK & CO., INC. (US) 2004-10-28 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-20060069088-A1 Benzoxazinyl-amidocyclopentyl-heterocyclic modulators of chemokine receptors CCR1, CCR2, CCRL2 HPGD 1308/4885ALDH1A1 2799/4885DGAT1 3384/4885
US-20070238723-A1 Benzoxazinyl-amidocyclopentyl-heterocyclic modulators of chemokine receptors CCR1, CCR2, CCRL2 HPGD 1308/4885ALDH1A1 2799/4885DGAT1 3384/4885

“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.