Butane

Butane

SCHEMBL3028443

CCCC.Nc1sccc1Cl

nearest known ligand 0.39

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Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 3/20 0.39
MEN1 O00255 2/20 0.39
RAB9A P51151 1/20 0.39
MAPT P10636 2/20 0.34
ALDH1A1 P00352 2/20 0.34
MAPK1 P28482 1/20 0.34
DYRK1A Q13627 1/20 0.33
HTT P42858 2/20 0.32
PRKCZ Q05513 1/20 0.31
CASP3 P42574 1/20 0.30
SLC6A2 P23975 1/20 0.30
HTR2A P28223 1/20 0.30
SLC6A4 P31645 1/20 0.30
HRH1 P35367 1/20 0.30
HTR2B P41595 1/20 0.30
CHRNA4 P43681 1/20 0.30
SLC6A3 Q01959 1/20 0.30
TSHR P16473 2/20 0.30
CYP3A4 P08684 1/20 0.30
TP53 P04637 1/20 0.30

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
Propane SCHEMBL652956 0.69 ALDH1A1 (0.38) KMT2AMEN1RAB9AMAPTALDH1A1
SCHEMBL25547088 0.68
SCHEMBL14335441 0.68
SCHEMBL2710074 0.67
SCHEMBL4550191 0.67
SCHEMBL6642485 0.66 FFAR2 (0.31) SLC6A2SLC6A4SLC6A3
SCHEMBL21158801 0.65 CASP3 (0.38) KMT2AMAPTALDH1A1HTTCASP3
1,4-Dichlorobenzene SCHEMBL28869161 0.65 LMNA (0.61) KMT2AMEN1ALDH1A1SLC6A2HTR2A
Hydrochloric Acid SCHEMBL6049597 0.64 TLR8 (0.38) KMT2AMEN1MAPTALDH1A1MAPK1
SCHEMBL27666384 0.64 HTR2A (0.38) ALDH1A1CASP3SLC6A2HTR2ASLC6A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-101827847-A Purine derivatives as adenosine al receptor ligands NOVARTIS AG 2010-09-08 CN disclosed
US-20100197914-A1 Purine Derivatives as Adenosine Al Receptor Ligands NOVARTIS AG (CH) 2010-08-05 US disclosed
EP-2205601-A1 PURINE DERIVATIVES AS ADENOSINE AL RECEPTOR LIGANDS Novartis Ag (CH) 2010-07-14 EP disclosed
WO-2009050199-A1 PURINE DERIVATIVES AS ADENOSINE AL RECEPTOR LIGANDS NOVARTIS AG (CH) 2009-04-23 WO 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-20100197914-A1 Purine Derivatives as Adenosine Al Receptor Ligands ADORA2A, ADORA1, ADORA3 KMT2A 3300/4885MEN1 3230/4885RAB9A 2453/4885

“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.