Heptane

Heptane

SCHEMBL6925620

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

nearest known ligand 0.40

Full drug profile on Sugi Atlas →

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NAAA Q02083 1/20 0.40
DGKA P23743 1/20 0.40
GAA P10253 2/20 0.40
MGAM O43451 1/20 0.39
SI P14410 1/20 0.39
MGAM2 Q2M2H8 1/20 0.39
MEN1 O00255 2/20 0.38
KMT2A Q03164 2/20 0.38
MAPT P10636 2/20 0.38
ATM Q13315 1/20 0.38
L3MBTL1 Q9Y468 1/20 0.38
PAM P19021 2/20 0.37
KDM4E B2RXH2 1/20 0.37
DUSP3 P51452 1/20 0.37
LMNA P02545 1/20 0.37
TRPA1 O75762 1/20 0.36
ALDH1A1 P00352 1/20 0.36
CYP1A2 P05177 1/20 0.36
MAPK1 P28482 1/20 0.36
FAAH O00519 2/20 0.36

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
SCHEMBL148782 0.91 GAA (0.46) GAAMGAMSIMGAM2KDM4E
Methylene Chloride SCHEMBL3176439 0.87 GAA (0.43) GAAMGAMSIMGAM2KDM4E
SCHEMBL548470 0.86 MEN1 (0.45) NAAADGKAGAAMGAMSI
SCHEMBL485867 0.86 MEN1 (0.45) NAAADGKAGAAMGAMSI
SCHEMBL4341048 0.84 MEN1 (0.42) NAAADGKAGAAMGAMSI
Hexane SCHEMBL9472263 0.81 GAA (0.44) NAAADGKAGAAMGAMSI
Trichlorethanol SCHEMBL2432677 0.79 DGKA (0.58) DGKAGAAMEN1KMT2AMAPT
SCHEMBL9309086 0.76 MEN1 (0.43) MEN1KMT2AMAPTATML3MBTL1
Ethyl Acetate SCHEMBL169844 0.76 ALDH1A1 (0.47) MEN1KMT2AMAPTATML3MBTL1
SCHEMBL5864262 0.76 GAA (0.43) GAAMGAMSIMGAM2KDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6514968-B1 Treating a disease or condition in a mammal wherein the 5-HT receptor is implicated and modulation of 5-HT function is desired comprising PHARMACIA & UPJOHN COMPANY 2003-02-04 US disclosed
EP-1210329-A2 AMINOALKOXY CARBAZOLES AND THEIR USE AS 5-HT LIGANDS PHARMACIA & UPJOHN COMPANY (US) 2002-06-05 EP disclosed
WO-2001017963-A2 AMINOALKOXY CARBAZOLES AND THEIR USE AS 5-HT LIGANDS PHARMACIA & UPJOHN COMPANY (US) 2001-03-15 WO disclosed