Heptane

Heptane

SCHEMBL906776

CC#N.CCCCCCC.ClCCl

nearest known ligand 0.53

Full drug profile on Sugi Atlas →

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
TSHR P16473 6/20 0.53
ALDH1A1 P00352 3/20 0.53
THRB P10828 1/20 0.50
TDP1 Q9NUW8 1/20 0.42
PLA2G1B P04054 1/20 0.39
HSP90AA1 P07900 1/20 0.39
RAD52 P43351 1/20 0.39
ATG4B Q9Y4P1 1/20 0.39
DNM1 Q05193 5/20 0.38
LMNA P02545 2/20 0.38
MEN1 O00255 2/20 0.38
KMT2A Q03164 2/20 0.38
HSD17B10 Q99714 1/20 0.38
SLC22A1 O15245 1/20 0.38

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 SCHEMBL287327 0.97 TSHR (0.47) TSHRALDH1A1THRBTDP1PLA2G1B
Hexane SCHEMBL21963542 0.91 TSHR (0.43) TSHRALDH1A1THRBTDP1PLA2G1B
Pentane SCHEMBL28235149 0.90 TSHR (0.47) TSHRALDH1A1THRBTDP1LMNA
Nonane SCHEMBL3803426 0.90 TSHR (0.61) TSHRALDH1A1THRBDNM1LMNA
Heptane SCHEMBL730699 0.90 TSHR (0.61) TSHRALDH1A1THRBDNM1LMNA
Octane SCHEMBL28685821 0.90 TSHR (0.61) TSHRALDH1A1THRBDNM1LMNA
Heptane SCHEMBL11839960 0.90 TSHR (0.61) TSHRALDH1A1THRBDNM1LMNA
Octane SCHEMBL28423459 0.90 TSHR (0.61) TSHRALDH1A1THRBDNM1LMNA
Hexane SCHEMBL2220968 0.88 TSHR (0.41) TSHRALDH1A1THRBTDP1PLA2G1B
Nonane SCHEMBL29229447 0.87 TSHR (0.57) TSHRALDH1A1THRBDNM1LMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-102372759-A Purification method for alisol A SUZHOU BAOZETANG MEDICAL TECH 2012-03-14 CN claimed
EP-0272056-A1 New antitumor alkaloids HARBOR BRANCH OCEANOGRAPHIC INSTITUTION, INC. (US) 1988-06-22 EP claimed
JP-1013089-A None JP disclosed
CN-107964031-B Triterpenoid extracted and separated from rhizoma alismatis, and method and application thereof 成都普思生物科技股份有限公司 2020-04-14 CN disclosed
CN-108558983-A A kind of method that separation prepares four kinds of active materials of cycloartenyl ferulate 北京化工大学 2018-09-21 CN disclosed
CN-102167693-B Method for separating and preparing alpha-terthienyl, thianthrene and p-terphenyl UNIV BEIJING CHEMICAL 2013-04-10 CN disclosed
CN-102372759-A Purification method for alisol A SUZHOU BAOZETANG MEDICAL TECH 2012-03-14 CN disclosed
CN-102372759-A Purification method for alisol A SUZHOU BAOZETANG MEDICAL TECH 2012-03-14 CN disclosed
EP-2276759-B1 3-INDAZOLYL-4-PYRIDYLISOTHIAZOLES LILLY CO ELI (US) 2011-10-19 EP disclosed
CN-102167693-A Method for separating and preparing alpha-terthienyl, thianthrene and p-terphenyl UNIV BEIJING CHEMICAL 2011-08-31 CN disclosed
US-7932274-B2 3-indazolyl-4-pyridylisothiazoles ELI LILLY AND COMPANY (US) 2011-04-26 US disclosed
EP-2276759-A1 3-INDAZOLYL-4-PYRIDYLISOTHIAZOLES Eli Lilly & Company (US) 2011-01-26 EP disclosed
US-20090253750-A1 3-INDAZOLYL-4-PYRIDYLISOTHIAZOLES ELI LILLY AND COMPANY 2009-10-08 US disclosed
WO-2009123855-A1 3-INDAZOLYL-4-PYRIDYLISOTHIAZOLES ELI LILLY AND COMPANY (US) 2009-10-08 WO disclosed
CN-1362394-A Separating prepn process of carotenol BEIJING CITY INST OF NEW TECHN (CN) 2002-08-07 CN disclosed
US-4895853-A Antitumor alkaloids HARBOR BRANCH OCEANOGRAPHIC INSTITUTION, INC. (US) 1990-01-23 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 (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-20090253750-A1 3-INDAZOLYL-4-PYRIDYLISOTHIAZOLES CYP3A4, IPO4, JAK3 TSHR 2970/4885ALDH1A1 853/4885THRB 4592/4885

“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.