Heptane

Heptane

SCHEMBL652606

CC(C)O.CCCCCCC.CO

nearest known ligand 0.57

Full drug profile on Sugi Atlas →

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.57
THRB P10828 1/20 0.57
SPHK1 Q9NYA1 1/20 0.52
LMNA P02545 3/20 0.50
ALDH1A1 P00352 1/20 0.50
HSD17B10 Q99714 1/20 0.50
MEN1 O00255 1/20 0.50
KMT2A Q03164 1/20 0.50
GPR84 Q9NQS5 3/20 0.46
FFAR1 O14842 1/20 0.46
DNM1 Q05193 1/20 0.45
SMN1; SMN2 Q16637 1/20 0.44

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
Heptane SCHEMBL6407375 0.97 TSHR (0.53) TSHRTHRBSPHK1LMNAALDH1A1
Heptane SCHEMBL29253938 0.96 TSHR (0.61) TSHRTHRBSPHK1LMNAALDH1A1
Dodecane SCHEMBL15048503 0.96 TSHR (0.61) TSHRTHRBSPHK1LMNAALDH1A1
Octane SCHEMBL28183932 0.96 TSHR (0.61) TSHRTHRBSPHK1LMNAALDH1A1
Decane SCHEMBL11321882 0.96 TSHR (0.61) TSHRTHRBSPHK1LMNAALDH1A1
Isopropyl Alcohol SCHEMBL28547099 0.96 TSHR (0.61) TSHRTHRBSPHK1LMNAALDH1A1
Hexane SCHEMBL2687900 0.96 TSHR (0.50) TSHRTHRBSPHK1LMNAALDH1A1
Heptane SCHEMBL6217 0.96 TSHR (0.61) TSHRTHRBSPHK1LMNAALDH1A1
Heptane SCHEMBL9263200 0.96 TSHR (0.61) TSHRTHRBSPHK1LMNAALDH1A1
Hexane SCHEMBL28626892 0.93 TSHR (0.47) TSHRTHRBSPHK1LMNAALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-111265474-B Parthenocinolate injection and preparation method thereof 南京海融医药科技股份有限公司 2021-11-09 CN disclosed
CN-113350269-A Combination of aprepitant injection and container 北京蓝丹医药科技有限公司 2021-09-07 CN disclosed
CN-113350270-A Combination of aprepitant injection and container 北京蓝丹医药科技有限公司 2021-09-07 CN disclosed
CN-111265474-A Parthenocinolate injection and preparation method thereof 南京海融医药科技股份有限公司 2020-06-12 CN disclosed
EP-2303846-B1 SUBSTITUTED ISOQUINOLINES AND ISOQUINOLINONES AS RHO KINASE INHIBITORS SANOFI SA (FR) 2015-04-29 EP disclosed
US-8541449-B2 Substituted isoquinolines and isoquinolinones as Rho kinase inhibitors SANOFI (FR) 2013-09-24 US disclosed
US-8119808-B2 Tetrahydroquinoline derivatives as cannabinoid receptor modulators BRISTOL-MYERS SQUIBB COMPANY (US) 2012-02-21 US disclosed
US-20110190341-A1 SUBSTITUTED ISOQUINOLINES AND ISOQUINOLINONES AS RHO KINASE INHIBITORS SANOFI-AVENTIS (FR) 2011-08-04 US disclosed
US-20110104315-A1 TETRAHYDROQUINOLINE DERIVATIVES AS CANNABINOID RECEPTOR MODULATORS BRISTOL-MYERS SQUIBB COMPANY 2011-05-05 US disclosed
EP-2303846-A1 SUBSTITUTED ISOQUINOLINES AND ISOQUINOLINONES AS RHO KINASE INHIBITORS Sanofi-Aventis (FR) 2011-04-06 EP disclosed
US-7884113-B2 Tetrahydroquinoline derivatives as cannabinoid receptor modulators BRISTOL-MYERS SQUIBB COMPANY (US) 2011-02-08 US disclosed
WO-2009156100-A1 SUBSTITUTED ISOQUINOLINES AND ISOQUINOLINONES AS RHO KINASE INHIBITORS SANOFI-AVENTIS (FR) 2009-12-30 WO disclosed
US-20080194625-A1 TETRAHYDROQUINOLINE DERIVATIVES AS CANNABINOID RECEPTOR MODULATORS BRISTOL-MYERS SQUIBB COMPANY 2008-08-14 US disclosed
EP-1644335-A4 TETRAHYDROQUINOLINE DERIVATIVES AS CANNABINOID RECEPTOR MODULATORS BRISTOL MYERS SQUIBB CO (US) 2008-06-04 EP disclosed
US-7314882-B2 Bicyclic heterocycles as cannabinoid receptor modulators BRISTOL-MYERS SQUIBB COMPANY (US) 2008-01-01 US disclosed
US-20060154955-A1 Bicyclic heterocycles as cannabinoid receptor modulators BRISTOL-MYERS SQUIBB COMPANY 2006-07-13 US disclosed
EP-1644335-A1 TETRAHYDROQUINOLINE DERIVATIVES AS CANNABINOID RECEPTOR MODULATORS Bristol-Myers Squibb Company (US) 2006-04-12 EP disclosed
WO-2005007628-A1 TETRAHYDROQUINOLINE DERIVATIVES AS CANNABINOID RECEPTOR MODULATORS BRISTOL-MYERS SQUIBB COMPANY (US) 2005-01-27 WO disclosed
US-20050014786-A1 Tetrahydroquinoline derivatives as cannabinoid receptor modulators BRISTOL-MYERS SQUIBB COMPANY 2005-01-20 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 (5 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-20110190341-A1 SUBSTITUTED ISOQUINOLINES AND ISOQUINOLINONES AS RHO KINASE INHIBITORS ROCK1, MYLK, ROCK2 TSHR 4654/4885THRB 3270/4885SPHK1 1249/4885
US-20110104315-A1 TETRAHYDROQUINOLINE DERIVATIVES AS CANNABINOID RECEPTOR MODULATORS CNR2, CNR1, OPRL1 TSHR 1409/4885THRB 809/4885SPHK1 730/4885
US-20050014786-A1 Tetrahydroquinoline derivatives as cannabinoid receptor modulators CNR2, CNR1, OPRL1 TSHR 1409/4885THRB 809/4885SPHK1 730/4885
US-20060154955-A1 Bicyclic heterocycles as cannabinoid receptor modulators CNR1, CNR2, GPR18 TSHR 435/4885THRB 421/4885SPHK1 353/4885
US-20080194625-A1 TETRAHYDROQUINOLINE DERIVATIVES AS CANNABINOID RECEPTOR MODULATORS CNR2, CNR1, OPRL1 TSHR 1409/4885THRB 809/4885SPHK1 730/4885

“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.