Heptane

Heptane

SCHEMBL502780

CC(C)(C)O.CCCCCCC

nearest known ligand 0.61

Full drug profile on Sugi Atlas →

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
TSHR P16473 3/20 0.61
THRB P10828 1/20 0.61
LMNA P02545 2/20 0.53
ALDH1A1 P00352 2/20 0.53
HSD17B10 Q99714 1/20 0.53
MEN1 O00255 1/20 0.53
KMT2A Q03164 1/20 0.53
SMN1; SMN2 Q16637 1/20 0.47
FDPS P14324 8/20 0.46
GGPS1 O95749 5/20 0.46
CES2 O00748 3/20 0.45
CES1 P23141 3/20 0.45
DNM1 Q05193 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
Decane SCHEMBL27152672 1.00 TSHR (0.61) TSHRTHRBLMNAALDH1A1HSD17B10
Hexane SCHEMBL7049072 0.96 TSHR (0.54) TSHRTHRBLMNAALDH1A1HSD17B10
Heptane SCHEMBL1588905 0.93 LMNA (0.56) TSHRTHRBLMNAALDH1A1HSD17B10
Hexane SCHEMBL28858797 0.89 SMN1; SMN2 (0.53) TSHRTHRBLMNAALDH1A1HSD17B10
Tert-Butanol SCHEMBL11649846 0.88 TSHR (0.58) TSHRTHRBLMNAALDH1A1HSD17B10
Octanol SCHEMBL28470883 0.87 LMNA (0.77) TSHRTHRBLMNAALDH1A1HSD17B10
1-Hexanol SCHEMBL10954739 0.87 LMNA (0.77) TSHRTHRBLMNAALDH1A1HSD17B10
Heptane SCHEMBL10336342 0.87 TSHR (0.47) TSHRTHRBLMNAALDH1A1HSD17B10
Heptane SCHEMBL7774735 0.86 TSHR (0.53) TSHRTHRBLMNAALDH1A1HSD17B10
Heptane SCHEMBL7352906 0.85 GPR84 (0.52) TSHRALDH1A1HSD17B10MEN1KMT2A

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 21 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-112679325-B Preparation method of longicorn sex pheromone 2, 3-diketone series compounds and derivatives thereof 华南农业大学 2022-09-30 CN disclosed
CN-112679325-A Preparation method of longicorn sex pheromone 2, 3-diketone series compounds and derivatives thereof 华南农业大学 2021-04-20 CN disclosed
EP-2949652-B1 Intermediates for the preparation of halichondrin B EISAI R&D MAN CO LTD (JP) 2019-08-07 EP disclosed
US-RE46965-E1 Intermediates for the preparation of analogs of Halichondrin B EISAI R&D MANAGEMENT CO., LTD. (JP) 2018-07-24 US disclosed
US-9303050-B2 Intermediates for the preparation of analogs of Halichondrin B EISAI R&D MANAGEMENT CO., LTD. (JP) 2016-04-05 US disclosed
EP-2949652-A1 Intermediates for the preparation of halichondrin B Eisai R&D Management Co., Ltd. (JP) 2015-12-02 EP disclosed
US-20150232490-A1 INTERMEDIATES FOR THE PREPARATION OF ANALOGS OF HALICHONDRIN B EISAI R&D MANAGEMENT CO., LTD. (JP) 2015-08-20 US disclosed
EP-2522663-B1 Intermediates for the preparation of halichondrin B EISAI R&D MAN CO LTD (JP) 2015-04-01 EP disclosed
US-8975422-B2 Intermediates for the preparation of analogs of halichondrin B EISAI R&D MANAGEMENT CO., LTD. (JP) 2015-03-10 US disclosed
US-RE45324-E1 Intermediates for the preparation of analogs of halichondrin B EISAI R&D MANAGEMENT CO., LTD. (JP) 2015-01-06 US disclosed
US-20140221635-A1 INTERMEDIATES FOR THE PREPARATION OF ANALOGS OF HALICHONDRIN B EISAI R&D MANAGEMENT CO., LTD. (JP) 2014-08-07 US disclosed
US-20140163242-A1 INTERMEDIATES FOR THE PREPARATION OF ANALOGS OF HALICHONDRIN B EISAI R&D MANAGEMENT CO., LTD. (JP) 2014-06-12 US disclosed
US-8618313-B2 Intermediates for the preparation of analogs of Halichondrin B EISAI R&D MANAGEMENT CO., LTD. (JP) 2013-12-31 US disclosed
US-20130237711-A1 INTERMEDIATES FOR THE PREPARATION OF ANALOGS OF HALICHONDRIN B EISAI R&D MANAGEMENT CO., LTD. (JP) 2013-09-12 US disclosed
US-8445701-B2 Intermediates for the preparation of analogs of halichondrin B EISAI R&D MANAGEMENT CO., LTD. (JP) 2013-05-21 US disclosed
US-20120309988-A1 INTERMEDIATES FOR THE PREPARATION OF ANALOGS OF HALICHONDRIN B EISAI R&D MANAGEMENT CO., LTD. (JP) 2012-12-06 US disclosed
EP-2522663-A1 Intermediates for the preparation of halichondrin B Eisai R&D Management Co., Ltd. (JP) 2012-11-14 EP disclosed
US-20120029213-A1 INTERMEDIATES FOR THE PREPARATION OF ANALOGS OF HALICHONDRIN B EISAI R&D MANAGEMENT CO., LTD. (JP) 2012-02-02 US disclosed
US-7982060-B2 Intermediates for the preparation of analogs of Halichondrin B EISAI R&D MANAGEMENT CO., LTD. (JP) 2011-07-19 US disclosed
US-20070244187-A1 Intermediates for the Preparation of Halichondrin B EISAI CO., LTD (JP) 2007-10-18 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 (7 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-20070244187-A1 Intermediates for the Preparation of Halichondrin B CDK4, CCNB1, CDK14 TSHR 3289/4885THRB 2529/4885LMNA 542/4885
US-20130237711-A1 INTERMEDIATES FOR THE PREPARATION OF ANALOGS OF HALICHONDRIN B DHPS, BMP2, CDK11B TSHR 3800/4885THRB 1414/4885LMNA 182/4885
US-20140221635-A1 INTERMEDIATES FOR THE PREPARATION OF ANALOGS OF HALICHONDRIN B ACVR1B, ACVR2B, BMP2 TSHR 3848/4885THRB 2124/4885LMNA 57/4885
US-20120029213-A1 INTERMEDIATES FOR THE PREPARATION OF ANALOGS OF HALICHONDRIN B DHPS, BMP2, CDK11B TSHR 3800/4885THRB 1414/4885LMNA 182/4885
US-20120309988-A1 INTERMEDIATES FOR THE PREPARATION OF ANALOGS OF HALICHONDRIN B ACVR1B, ACVR2B, BMP2 TSHR 3848/4885THRB 2124/4885LMNA 57/4885
US-20150232490-A1 INTERMEDIATES FOR THE PREPARATION OF ANALOGS OF HALICHONDRIN B DHPS, BMP2, CDK11B TSHR 3800/4885THRB 1414/4885LMNA 182/4885
US-20140163242-A1 INTERMEDIATES FOR THE PREPARATION OF ANALOGS OF HALICHONDRIN B DHPS, BMP2, CDK11B TSHR 3800/4885THRB 1414/4885LMNA 182/4885

“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.