Hexane

Hexane

SCHEMBL515233

CC(C)OC(C)C.CCCCCC.CCOCC

nearest known ligand 0.42

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Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
OPRM1 P35372 1/20 0.42
TSHR P16473 2/20 0.37
THRB P10828 2/20 0.37
LMNA P02545 3/20 0.37
TP53 P04637 1/20 0.33
TRPM8 Q7Z2W7 4/20 0.32
DNM1 Q05193 1/20 0.32
SPHK1 Q9NYA1 1/20 0.31
USP2 O75604 1/20 0.31
MEN1 O00255 1/20 0.31
HTT P42858 1/20 0.31
KMT2A Q03164 1/20 0.31

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
Ether SCHEMBL9793363 0.88 LMNA (0.37) THRBLMNA
Hexane SCHEMBL5781731 0.88 TSHR (0.47) OPRM1TSHRTHRBLMNATRPM8
Hexane SCHEMBL7374893 0.88 TSHR (0.47) OPRM1TSHRTHRBLMNATRPM8
Hexane SCHEMBL295692 0.88 TSHR (0.47) OPRM1TSHRTHRBLMNATRPM8
Ether SCHEMBL437946 0.88 LMNA (0.37) THRBLMNA
Ether SCHEMBL9122015 0.87 TSHR (0.46) OPRM1TSHRTHRBSPHK1USP2
Heptane SCHEMBL7498469 0.85 TSHR (0.53) OPRM1TSHRTHRBLMNATRPM8
Octane SCHEMBL9190082 0.85 TSHR (0.53) OPRM1TSHRTHRBLMNATRPM8
Heptane SCHEMBL788860 0.85 TSHR (0.53) OPRM1TSHRTHRBLMNATRPM8
Ether SCHEMBL8431870 0.82 ALDH1A1 (0.36) TSHRLMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8410089-B2 Fused heterocyclic ring compound TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2013-04-02 US disclosed
US-20120028962-A1 FUSED HETEROCYCLIC RING COMPOUND TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-02-02 US disclosed
EP-2399914-A1 FUSED HETEROCYCLIC RING COMPOUND Takeda Pharmaceutical Company Limited (JP) 2011-12-28 EP disclosed
US-7435744-B2 Piperidine derivatives as NMDA receptor antagonists GEDEON RICHTER VEGYESZETI GYAR RT (HU) 2008-10-14 US disclosed
EP-1409477-B1 PIPERIDINE DERIVATIVES AS NMDA RECEPTOR ANTAGONISTS RICHTER GEDEON NYRT (HU) 2008-09-17 EP disclosed
CN-100413860-C piperidine derivatives as NMDA receptor antagonists HUNGARY GIREL GYOGYSZERGYAR (HU) 2008-08-27 CN disclosed
CN-1556805-A piperidine derivatives as NMDA receptor antagonists ������ҩ�����޹�˾ 2004-12-22 CN disclosed
US-20040157886-A1 Piperdine derivatives as NMDA receptor antagonists UCB Biopharma SRL (BE) 2004-08-12 US disclosed
EP-1409477-A1 PIPERIDINE DERIVATIVES AS NMDA RECEPTOR ANTAGONISTS RICHTER GEDEON VEGYESZETI GYAR R.T. (HU) 2004-04-21 EP disclosed
WO-2003010159-A1 PIPERIDINE DERIVATIVES AS NMDA RECEPTOR ANTAGONISTS Richter Gedeon Vegyészeti Gyár Rt. (HU) 2003-02-06 WO disclosed
US-4663319-A LIVER DISORDERS TANABE SEIYSKU CO., LTD. (JP) 1987-05-05 US disclosed
EP-0149534-A2 Novel thioketene derivatives and process for the preparation thereof Tanabe Seiyaku Co., Ltd. (JP) 1985-07-24 EP 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 (2 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-20120028962-A1 FUSED HETEROCYCLIC RING COMPOUND GPR119, GPR4, GPR84 OPRM1 547/4885TSHR 169/4885THRB 372/4885
US-20040157886-A1 Piperdine derivatives as NMDA receptor antagonists GRIN1, GRIN2D, GRIN2C OPRM1 8/4885TSHR 865/4885THRB 587/4885

“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.