Hexane

Hexane

SCHEMBL6533487

CCCCCC.CCOC(=O)CCC#N

nearest known ligand 0.47

Full drug profile on Sugi Atlas →

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
DGKA P23743 1/20 0.47
CYP1A2 P05177 1/20 0.47
MEN1 O00255 2/20 0.46
KMT2A Q03164 2/20 0.46
PAM P19021 2/20 0.43
TSHR P16473 2/20 0.43
MGAM O43451 1/20 0.41
GAA P10253 1/20 0.41
SI P14410 1/20 0.41
MGAM2 Q2M2H8 1/20 0.41
MAPT P10636 1/20 0.41
ALDH1A1 P00352 2/20 0.40
LMNA P02545 2/20 0.40
DNM1 Q05193 1/20 0.40
TRPA1 O75762 1/20 0.39
KDM4E B2RXH2 1/20 0.39
DUSP3 P51452 1/20 0.39
NR1I2 O75469 1/20 0.39
PGR P06401 1/20 0.39
ADORA3 P0DMS8 1/20 0.39

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
SCHEMBL533711 0.92
Methyl Alcohol SCHEMBL9025055 0.90 KMT2A (0.50) CYP1A2MEN1KMT2ATSHRMGAM
SCHEMBL8712386 0.87 NAAA (0.55) DGKAPAMTSHRDNM1HTR2C
Cyclohexane SCHEMBL3245595 0.86 MEN1 (0.47) CYP1A2MEN1KMT2ATSHRMGAM
Methylene Chloride SCHEMBL7854039 0.86 KMT2A (0.47) CYP1A2MEN1KMT2ATSHRMGAM
SCHEMBL10410250 0.86 DGKA (0.40) DGKACYP1A2MEN1KMT2APAM
SCHEMBL16986082 0.85 DGKA (0.52) DGKAPAMTSHRMAPTALDH1A1
Chloroform SCHEMBL8572106 0.85 KMT2A (0.46) CYP1A2MEN1KMT2ATSHRMGAM
SCHEMBL9311598 0.84 CYP1A2 (0.55) DGKACYP1A2MEN1KMT2ATSHR
SCHEMBL6670792 0.82 CYP1A2 (0.53) DGKACYP1A2MEN1KMT2ATSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20170342086-A1 Compounds and methods for the treatment of drug resistance in cancer cells against paclitaxel KUMAR AJAY (US) 2017-11-30 US claimed
CN-104062367-A Method for directly analyzing content of 1,5-naphthalene diisocyanate by normal-phase high performance liquid chromatography UNIV XIANGTAN 2014-09-24 CN claimed
EP-1569617-A1 WATER STABILIZED MEDICINAL AEROSOL FORMULATION RELATED APPLICATIONS Kos Life Sciences, Inc. (US) 2005-09-07 EP claimed
WO-2004022035-A1 WATER STABILIZED MEDICINAL AEROSOL FORMULATION RELATED APPLICATIONS KOS PHARMACEUTICALS, INC. (US) 2004-03-18 WO claimed
CN-111164091-A Oligonucleotide compositions and methods of use thereof 波涛生命科学有限公司 2020-05-15 CN disclosed
CN-111050806-A Oligonucleotide compositions and methods of use thereof 波涛生命科学有限公司 2020-04-21 CN disclosed
CN-111051281-A Compounds, compositions and methods for synthesis 波涛生命科学有限公司 2020-04-21 CN disclosed
CN-110997692-A Oligonucleotide compositions and methods of use thereof 波涛生命科学有限公司 2020-04-10 CN disclosed
CN-104062367-A Method for directly analyzing content of 1,5-naphthalene diisocyanate by normal-phase high performance liquid chromatography UNIV XIANGTAN 2014-09-24 CN disclosed
WO-1998038185-A9 DITHIANE-BASED COUPLING PROCEDURES AND PRODUCTS THEREOF 1999-02-11 WO disclosed
WO-1998038185-A1 DITHIANE-BASED COUPLING PROCEDURES AND PRODUCTS THEREOF THE TRUSTEES OF THE UNIVERSITY OF PENNSYLVANIA (US) 1998-09-03 WO disclosed
US-5399714-A Process for the preparation of substituted indoles CIBA-GEIGY CORPORATION (US) 1995-03-21 US disclosed
US-5260214-A Aureobasidium pullulans which produces antibiotic R106 TAKARA SHUZO CO. (JP) 1993-11-09 US disclosed
EP-0352092-B1 Novel antibiotics R106 TAKARA SHUZO CO (JP) 1993-10-27 EP disclosed
US-5158876-A Fungicides TAKARA SHUZO CO., LTD. (JP) 1992-10-27 US disclosed
US-5057493-A Cyclic peptides, also fungicides TAKARA SHUZO CO., LTD. (JP) 1991-10-15 US disclosed
US-4795748-A Antibacterial 7-oxo-4-thia-1-azabicyclo[3,2,0]hept-2-ene derivatives HOECHST UK LIMITED (GB) 1989-01-03 US disclosed
US-4771057-A TREATMENT OF ANGINA, ARRHYTHMIAS, CEREBRALVASCULAR DISEASE AND HYPERTENSION UNIVERSITY OF ALBERTA (CA) 1988-09-13 US disclosed
EP-0170028-A1 Antibacterial 7-oxo-4-thia-1-azabicyclo[3,2,0]hept-2-ene derivatives HOECHST UK LIMITED (GB) 1986-02-05 EP disclosed
US-4171365-A Antiviral aryloxyalkylpyrazoles STERLING DRUG INC. (US) 1979-10-16 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-20170342086-A1 Compounds and methods for the treatment of drug resistance in cancer cells against paclitaxel MCL1, PIM1, ABCC1 DGKA 317/4885CYP1A2 4656/4885MEN1 3803/4885

“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.