Butane

Butane

SCHEMBL2103294

CC(Br)(C(=O)O)C(=O)O.CC(Oc1cccc([N+](=O)[O-])c1)(C(=O)O)C(=O)O.CCCC.CCCC

nearest known ligand 0.44

Full drug profile on Sugi Atlas →

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CHRNB2 P17787 1/20 0.42
CHRNA4 P43681 1/20 0.42
F2 P00734 1/20 0.41
TP53 P04637 1/20 0.40
MAOB P27338 1/20 0.40
LPAR3 Q9UBY5 1/20 0.40
ALDH1A1 P00352 3/20 0.40
MEN1 O00255 2/20 0.40
KMT2A Q03164 2/20 0.40
ALOX5 P09917 1/20 0.40
PPARG P37231 1/20 0.39
PPARA Q07869 1/20 0.39
POLB P06746 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
SCHEMBL2103295 0.80 FBP1 (0.49) CHRNB2CHRNA4ALDH1A1MEN1KMT2A
SCHEMBL14931865 0.79 PPARA (0.49) CHRNB2CHRNA4F2TP53ALDH1A1
SCHEMBL654216 0.79 FBP1 (0.53) CHRNB2CHRNA4F2ALDH1A1MEN1
SCHEMBL8950078 0.77 CHRNB2 (0.46) CHRNB2CHRNA4F2TP53MAOB
SCHEMBL7146151 0.75 CHRNB2 (0.55) CHRNB2CHRNA4F2MAOBALDH1A1
SCHEMBL19387684 0.74 CHRNB2 (0.51) CHRNB2CHRNA4F2ALDH1A1MEN1
SCHEMBL677718 0.74 TSHR (0.55) CHRNB2CHRNA4F2ALDH1A1MEN1
SCHEMBL654010 0.73 FBP1 (0.65) ALDH1A1MEN1KMT2APPARGPPARA
SCHEMBL27612592 0.73 HGFAC (0.47) CHRNB2CHRNA4F2TP53MAOB
SCHEMBL6983971 0.73 MEN1 (0.49) CHRNB2CHRNA4F2TP53LPAR3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10314840-B2 2,4-pyrimidinediamine compounds and their uses RIGEL PHARMACEUTICALS, INC. (US) 2019-06-11 US disclosed
US-20170246167-A1 2,4-PYRIMIDINEDIAMINE COMPOUNDS AND THEIR USES RIGEL PHARMACEUTICALS, INC. (US) 2017-08-31 US disclosed
US-8557806-B2 Methods of treating or preventing autoimmune diseases with 2,4-pyrimidinediamine compounds RIGEL PHARMACEUTICALS, INC. (US) 2013-10-15 US disclosed
US-8158621-B2 Methods of treating or preventing autoimmune diseases with 2,4-pyrimidinediamine compounds RIGEL PHARMACEUTICALS, INC. (US) 2012-04-17 US disclosed
US-7825116-B2 -(2-Aminopyrid-6-yl)-5-fluoro-N2-[3-(N-methylamino)carbonylmethyleneoxyphenyl]-2,4-pyrimidinediamine; signal transduction cascade inhibitor; Fc receptors for immunoglobulins IgE and IgG antagonist; autoimmune diseases, antiinflammatory agent; rheumatoid arthritis, multiple sclerosis RIGEL PHARMACEUTICALS, INC. (US) 2010-11-02 US disclosed
US-7812029-B1 such as N4-[(2,2-Dimethyl-4H-benzo[1,4]oxazin-3-one)-6-yl]-5-fluoro-N2-[3-(methylaminocarbonylmethyleneoxy)phenyl]-2,4-pyrimidinediamine; Glomerulonephritis; rheumatoid arthritis; systemic lupus erythematosis; multiple sclerosis RIGEL PHARMACEUTICALS, INC. (US) 2010-10-12 US disclosed
US-7517886-B2 Methods of treating or preventing autoimmune diseases with 2,4-pyrimidinediamine compounds RIGEL PHARMACEUTICALS, INC. (US) 2009-04-14 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 (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-20170246167-A1 2,4-PYRIMIDINEDIAMINE COMPOUNDS AND THEIR USES FCER2, FCGR1A, FCGR2A CHRNB2 1051/4885CHRNA4 794/4885F2 883/4885
US-10314840-B2 2,4-pyrimidinediamine compounds and their uses FCER2, FCGR1A, FCGR2A CHRNB2 1051/4885CHRNA4 794/4885F2 883/4885

“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.