Heptane

Heptane

SCHEMBL1077786

CCCCCCC.CCCCCCC.CCCCCCC.CCCCCCC.CCCCCCC.CCCCCCC.CCCCCCC.CCCCCCC(C(CC)C(=O)O)C(CC)C(=O)O

nearest known ligand 0.60

Full drug profile on Sugi Atlas →

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
GPR84 Q9NQS5 7/20 0.55
FFAR1 O14842 2/20 0.55
MAPT P10636 1/20 0.53
LCK P06239 1/20 0.53
PPARD Q03181 1/20 0.53
ZDHHC20 Q5W0Z9 1/20 0.53
ZDHHC2 Q9UIJ5 1/20 0.53
ACE2 Q9BYF1 1/20 0.50
CA2 P00918 1/20 0.47
MAPK1 P28482 1/20 0.47
GRIK1 P39086 1/20 0.46
GRIK2 Q13002 1/20 0.46
FFAR4 Q5NUL3 1/20 0.46

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 SCHEMBL6846620 0.98 GPR84 (0.52) GPR84FFAR1MAPTLCKPPARD
Hexane SCHEMBL6815543 0.98 GPR84 (0.52) GPR84FFAR1MAPTLCKPPARD
SCHEMBL3955547 0.86 GPR84 (0.46) GPR84FFAR1MAPTLCKPPARD
SCHEMBL337541 0.85 GPR84 (0.57) GPR84FFAR1MAPTLCKPPARD
SCHEMBL8816556 0.85 GPR84 (0.57) GPR84FFAR1MAPTLCKPPARD
SCHEMBL11390310 0.85 GPR84 (0.57) GPR84FFAR1MAPTLCKPPARD
SCHEMBL27878051 0.85 GPR84 (0.57) GPR84FFAR1MAPTLCKPPARD
SCHEMBL7295527 0.85 GPR84 (0.57) GPR84FFAR1MAPTLCKPPARD
SCHEMBL29060815 0.84 GPR84 (0.58) GPR84FFAR1MAPTLCKPPARD
SCHEMBL14761700 0.83 GPR84 (0.55) GPR84FFAR1MAPTLCKPPARD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110224183-A1 16, 17-CARBOCYCLIC CONDENSED STEROID COMPOUNDS HAVING SLECTIVE ESTROGENIC ACTIVITY N.V. ORGANON (US) 2011-09-15 US disclosed
US-7868193-B2 16,17-carbocyclic condensed steroid compounds having selective estrogenic activity N.V. ORGANON (NL) 2011-01-11 US disclosed
US-20100249083-A1 16,17-CARBOCYCLIC CONDENSED STEROID COMPOUNDS HAVING SELECTIVE ESTROGENIC ACTIVITY N.V. ORGANON (US) 2010-09-30 US disclosed
EP-1294739-B1 16,17-CARBOCYCLIC CONDENSED STEROID COMPOUNDS HAVING SELECTIVE ESTROGENIC ACTIVITY AKZO NOBEL NV (NL) 2005-04-13 EP disclosed
US-20040102426-A1 16,17-carbocyclic condensed steroid compounds having selective estrogenic activity MERCK SHARP & DOHME B.V. (NL) 2004-05-27 US disclosed
EP-1294739-A1 16,17-CARBOCYCLIC CONDENSED STEROID COMPOUNDS HAVING SELECTIVE ESTROGENIC ACTIVITY Akzo Nobel N.V. (NL) 2003-03-26 EP disclosed
WO-2002000682-A1 16, 17-CARBOCYCLIC CONDENSED STEROID COMPOUNDS HAVING SELECTIVE ESTROGENIC ACTIVITY AKZO NOBEL N.V. (NL) 2002-01-03 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 (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-20110224183-A1 16, 17-CARBOCYCLIC CONDENSED STEROID COMPOUNDS HAVING SLECTIVE ESTROGENIC ACTIVITY ESR2, ESRRA, ESR1 GPR84 327/4885FFAR1 101/4885MAPT 4831/4885
US-20100249083-A1 16,17-CARBOCYCLIC CONDENSED STEROID COMPOUNDS HAVING SELECTIVE ESTROGENIC ACTIVITY ESR2, ESRRA, ESR1 GPR84 328/4885FFAR1 160/4885MAPT 4807/4885
US-20040102426-A1 16,17-carbocyclic condensed steroid compounds having selective estrogenic activity ESR2, HSD17B11, ESRRA GPR84 423/4885FFAR1 163/4885MAPT 4827/4885

“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.