Pentane

Pentane

SCHEMBL4415680

CCCCC.CCOC(=O)CCO

nearest known ligand 0.54

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Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GAA P10253 2/20 0.54
MGAM O43451 1/20 0.54
SI P14410 1/20 0.54
MGAM2 Q2M2H8 1/20 0.54
CYP1A2 P05177 1/20 0.54
CYP4F2 P78329 3/20 0.48
CYP4A11 Q02928 3/20 0.48
DGKA P23743 1/20 0.48
TRPA1 O75762 1/20 0.44
ALDH1A1 P00352 1/20 0.44
PAM P19021 2/20 0.44
LMNA P02545 2/20 0.43
KDM4E B2RXH2 1/20 0.43
DUSP3 P51452 1/20 0.43
NR1I2 O75469 1/20 0.43
PGR P06401 1/20 0.43
ADORA3 P0DMS8 1/20 0.43
PTGS2 P35354 1/20 0.43
PDE4D Q08499 1/20 0.43
MEN1 O00255 1/20 0.43

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
Hexane SCHEMBL25882 0.95 MGAM (0.54) GAAMGAMSIMGAM2CYP1A2
Hexane SCHEMBL7946812 0.95 MGAM (0.54) GAAMGAMSIMGAM2CYP1A2
Hexane SCHEMBL8710112 0.93 MGAM (0.52) GAAMGAMSIMGAM2CYP1A2
Tetradecane SCHEMBL9947966 0.93 DGKA (0.57) GAAMGAMSIMGAM2CYP1A2
Heptane SCHEMBL200855 0.93 DGKA (0.57) GAAMGAMSIMGAM2CYP1A2
SCHEMBL6403 0.91
SCHEMBL30800905 0.91 GAA (0.65) GAAMGAMSIMGAM2CYP1A2
Hexane SCHEMBL16566680 0.90 DGKA (0.48) GAAMGAMSIMGAM2CYP1A2
SCHEMBL936467 0.90 DGKA (0.64) CYP1A2DGKAALDH1A1PAMLMNA
Hydrochloric Acid SCHEMBL2655390 0.88

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
EP-1691845-A4 COMPOUNDS CONTAINING MATRIX METALLOPROTEINASE SUBSTRATES AND METHODS OF THEIR USE BRISTOL MYERS SQUIBB PHARMA CO (US) 2009-02-25 EP disclosed
CN-1874792-A Compounds containing matrix metalloproteinase substrates and methods of their use BRISTOL MYERS SQUIBB PHARMA CO (US) 2006-12-06 CN disclosed
EP-1691845-A1 COMPOUNDS CONTAINING MATRIX METALLOPROTEINASE SUBSTRATES AND METHODS OF THEIR USE Bristol-Myers Squibb Pharma Company (US) 2006-08-23 EP disclosed
US-20050106100-A1 Compounds containing matrix metalloproteinase substrates and methods of their use LANTHEUS MEDICAL IMAGING, INC. 2005-05-19 US disclosed
WO-2005023314-A1 COMPOUNDS CONTAINING MATRIX METALLOPROTEINASE SUBSTRATES AND METHODS OF THEIR USE BRISTOL-MYERS SQUIBB PHARMA COMPANY (US) 2005-03-17 WO disclosed
EP-0239191-A2 Pyrazolo[4,3-b]pyridine derivatives, process for their preparation and pharmaceutical compositions containing them BEECHAM GROUP PLC (GB) 1987-09-30 EP 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 (1 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-20050106100-A1 Compounds containing matrix metalloproteinase substrates and methods of their use MMP1, MMP10, MMP8 GAA 56/4885MGAM 90/4885SI 258/4885

“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.