Heptane

Heptane

SCHEMBL695723

CCCCCCC.CCOC(=O)CC(=O)O

nearest known ligand 0.58

Full drug profile on Sugi Atlas →

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GAA P10253 2/20 0.58
MGAM O43451 1/20 0.58
SI P14410 1/20 0.58
MGAM2 Q2M2H8 1/20 0.58
PAM P19021 2/20 0.52
GPR84 Q9NQS5 7/20 0.48
PPARG P37231 7/20 0.48
PPARD Q03181 7/20 0.48
PPARA Q07869 7/20 0.48
HDAC11 Q96DB2 5/20 0.48
TSHR P16473 4/20 0.48
PTPN1 P18031 3/20 0.48
ALDH1A1 P00352 2/20 0.48
TLR2 O60603 2/20 0.48
TDP1 Q9NUW8 2/20 0.48
FABP4 P15090 2/20 0.48
SLC22A6 Q4U2R8 1/20 0.48
SLC22A8 Q8TCC7 1/20 0.48
MEN1 O00255 1/20 0.48
ESR1 P03372 1/20 0.48

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 SCHEMBL2556421 0.98 MGAM (0.61) GAAMGAMSIMGAM2PAM
Pentane SCHEMBL11290040 0.93 GAA (0.61) GAAMGAMSIMGAM2PAM
Butane SCHEMBL4659711 0.89 GAA (0.67) GAAMGAMSIMGAM2TSHR
SCHEMBL15376 0.89
SCHEMBL30741390 0.89 GAA (0.74) GAAMGAMSIMGAM2ALDH1A1
SCHEMBL27351378 0.88 MGAM (0.50) GAAMGAMSIMGAM2PAM
Water SCHEMBL2811574 0.86 GAA (0.70) GAAMGAMSIMGAM2TSHR
SCHEMBL3201235 0.86 GAA (0.70) GAAMGAMSIMGAM2TSHR
SCHEMBL13278763 0.86 GAA (0.70) GAAMGAMSIMGAM2TSHR
Hydrochloric Acid SCHEMBL356491 0.86 GAA (0.70) GAAMGAMSIMGAM2TSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2619182-B1 PHARMACEUTICAL COMPOSITION EISAI R&D MAN CO LTD (JP) 2016-11-09 EP disclosed
EP-3061751-A1 PHARMACEUTICAL COMPOSITION Eisai R&D Management Co., Ltd. (JP) 2016-08-31 EP disclosed
CN-103097358-B Pharmaceutical composition EISAI R&D MAN CO LTD 2015-04-08 CN disclosed
US-9000024-B2 Pharmaceutical composition EISAI R&D MANAGEMENT CO., LTD. (JP) 2015-04-07 US disclosed
CN-102405211-B Proline derivatives as cathepsin inhibitors HOFFMANN LA ROCHE 2015-01-21 CN disclosed
US-20140155452-A1 PHARMACEUTICAL COMPOSITION EISAI R&D MANAGEMENT CO., LTD. (JP) 2014-06-05 US disclosed
EP-2421826-B1 PROLINE DERIVATIVES AS CATHEPSIN INHIBITORS HOFFMANN LA ROCHE (CH) 2013-10-23 EP disclosed
US-20130237578-A1 PHARMACEUTICAL COMPOSITION EISAI R&D MANAGEMENT CO., LTD. (JP) 2013-09-12 US disclosed
EP-2619182-A1 PHARMACEUTICAL COMPOSITION Eisai R&D Management Co., Ltd. (JP) 2013-07-31 EP disclosed
CN-103097358-A Pharmaceutical composition EISAI R&D MAN CO LTD 2013-05-08 CN disclosed
US-8163793-B2 Proline derivatives HOFFMAN-LA ROCHE INC. (US) 2012-04-24 US disclosed
WO-2012039972-A1 PHARMACEUTICAL COMPOSITION EISAI R&D MANAGEMENT CO., LTD. (JP) 2012-03-29 WO disclosed
EP-2421826-A1 PROLINE DERIVATIVES AS CATHEPSIN INHIBITORS F. Hoffmann-La Roche AG (CH) 2012-02-29 EP disclosed
WO-2010121918-A1 PROLINE DERIVATIVES AS CATHEPSIN INHIBITORS F. HOFFMANN-LA ROCHE AG (CH) 2010-10-28 WO disclosed
US-20100267722-A1 NOVEL PROLINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2010-10-21 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 (3 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-20100267722-A1 NOVEL PROLINE DERIVATIVES PRAP1, PRR12, SLC6A7 GAA 2111/4885MGAM 4471/4885SI 2728/4885
US-20140155452-A1 PHARMACEUTICAL COMPOSITION CYP3A5, CYP2C19, CYP3A7 GAA 255/4885MGAM 1475/4885SI 337/4885
US-20130237578-A1 PHARMACEUTICAL COMPOSITION CYP3A5, CYP2C19, CYP3A7 GAA 255/4885MGAM 1475/4885SI 337/4885

“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.