SCHEMBL4491222

SCHEMBL4491222

Nc1ccnc(Nc2ccc3c(c2)nc(C(F)(F)F)n3CCCO)n1

nearest known ligand 0.43

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
SCN9A Q15858 8/20 0.43
KCNH2 Q12809 5/20 0.43
SCN5A Q14524 5/20 0.43
NUDT1 P36639 1/20 0.40
BACE1 P56817 1/20 0.40
MEN1 O00255 1/20 0.39
KMT2A Q03164 1/20 0.39
SYK P43405 5/20 0.37
DOT1L Q8TEK3 1/20 0.36
SRC P12931 1/20 0.36
ZAP70 P43403 1/20 0.36
SLC2A1 P11166 1/20 0.35

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
SCHEMBL4044381 0.82 SCN9A (0.48) SCN9AKCNH2SCN5ASYKDOT1L
SCHEMBL4479737 0.74 SYK (0.57) SCN9ASYKDOT1LSLC2A1
SCHEMBL29430377 0.74 SYK (0.57) SCN9ASYKDOT1LSLC2A1
SCHEMBL1473471 0.74 SYK (0.51) SYKSRC
SCHEMBL8340061 0.73 NUDT1 (0.46) NUDT1BACE1MEN1KMT2A
SCHEMBL4044156 0.70 SYK (0.44) NUDT1BACE1KMT2ASYK
SCHEMBL19297759 0.67 SCN9A (0.41) SCN9AKCNH2SCN5ASYKDOT1L
SCHEMBL5015544 0.66 CYP2C9 (0.46) MEN1KMT2A
SCHEMBL5015559 0.66 KMT2A (0.53) MEN1KMT2A
SCHEMBL4482243 0.65 MKNK1 (0.45) SCN9AKCNH2SCN5ADOT1LSLC2A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10259826-B2 Methods of treating or preventing autoimmune diseases with 2,4-pyrimidinediamine compounds RIGEL PHARMACEUTICALS, INC. (US) 2019-04-16 US disclosed
US-20180072756-A1 Methods of Treating or Preventing Autoimmune Diseases with 2,4-Pyrimidinediamine Compounds RIGEL PHARMACEUTICALS, INC. (US) 2018-03-15 US disclosed
US-9751893-B2 Methods of treating or preventing autoimmune diseases with 2,4-pyrimidinediamine compounds RIGEL PHARMACEUTICALS, INC. (US) 2017-09-05 US disclosed
US-20120253039-A1 Methods of Treating or Preventing Autoimmune Diseases with 2,4-Pyrimidinediamine Compounds RIGEL PHARMACEUTICALS, INC. (US) 2012-10-04 US disclosed
US-7582648-B2 Methods of treating or preventing autoimmune diseases with 2,4-pyrimidinediamine compounds RIGEL PHARMACEUTICALS, INC. (US) 2009-09-01 US disclosed
US-20080312438-A1 METHODS OF TREATING OR PREVENTING AUTOIMMUNE DISEASES WITH 2,4-PYRIMIDINEDIAMINE COMPOUNDS RIGEL PHARMACEUTICALS, INC. (US) 2008-12-18 US disclosed
US-7452879-B2 N4-(1-tert-Butoxycarbonylazetidin-3-yl)-5-fluoro-N2-(4-morpholinophenyl)-2,4-pyrimidinediamine; signal transduction cascade inhibitor; Fc receptors for IgE (\"Fc epsilon RI\") and IgG (\"Fc gamma RI\") antagonist; autoimmune diseases, antiinflammatory agent; rheumatoid arthritis, multiple sclerosis RIGEL PHARMACEUTICALS, INC. (US) 2008-11-18 US disclosed
US-20070167439-A1 METHODS OF TREATING OR PREVENTING AUTOIMMUNE DISEASES WITH 2,4-PYRIMIDINEDIAMINE COMPOUNDS RIGEL PHARMACEUTICALS, INC. (US) 2007-07-19 US disclosed
US-20050234049-A1 Ring attached at N2 and N4 of 2,4-pyrimidinediamines; for treating rheumatoid arthritis; N4-(2,2-dimethyl-3-oxo-4H-5-pyrid[1,4]oxazin-6-yl)-5-fluoro-N2-(3,4,5-trimethoxyphenyl)-2,4-pyrimidinediamine MIDCAP FINANCIAL TRUST 2005-10-20 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 (6 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-10259826-B2 Methods of treating or preventing autoimmune diseases with 2,4-pyrimidinediamine compounds SSB, TPMT, ADAR SCN9A 4198/4885KCNH2 2596/4885SCN5A 3300/4885
US-20120253039-A1 Methods of Treating or Preventing Autoimmune Diseases with 2,4-Pyrimidinediamine Compounds SSB, TPMT, ADAR SCN9A 4198/4885KCNH2 2596/4885SCN5A 3300/4885
US-20180072756-A1 Methods of Treating or Preventing Autoimmune Diseases with 2,4-Pyrimidinediamine Compounds SSB, TPMT, ADAR SCN9A 4198/4885KCNH2 2596/4885SCN5A 3300/4885
US-20070167439-A1 METHODS OF TREATING OR PREVENTING AUTOIMMUNE DISEASES WITH 2,4-PYRIMIDINEDIAMINE COMPOUNDS SSB, TYMS, TPMT SCN9A 4443/4885KCNH2 3065/4885SCN5A 3969/4885
US-20080312438-A1 METHODS OF TREATING OR PREVENTING AUTOIMMUNE DISEASES WITH 2,4-PYRIMIDINEDIAMINE COMPOUNDS SSB, TYMS, TPMT SCN9A 4443/4885KCNH2 3065/4885SCN5A 3969/4885
US-20050234049-A1 Ring attached at N2 and N4 of 2,4-pyrimidinediamines; for treating rheumatoid arthritis; N4-(2,2-dimethyl-3-oxo-4H-5-pyrid[1,4]oxazin-6-yl)-5-fluoro-N2-(3,4,5-trimethoxyphenyl)-2,4-pyrimidinediamine SSB, HRH4, TLR7 SCN9A 3362/4885KCNH2 1383/4885SCN5A 2760/4885

“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.