SCHEMBL4258759

SCHEMBL4258759

OBO.c1cc2cc(c1)N2

nearest known ligand 0.33

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CA12 O43570 1/20 0.33
ALDH1A1 P00352 1/20 0.33
CA2 P00918 1/20 0.33
LMNA P02545 1/20 0.33
CYP3A4 P08684 1/20 0.33
CA5A P35218 1/20 0.33
CA9 Q16790 1/20 0.33
HSD17B10 Q99714 1/20 0.33
CA14 Q9ULX7 1/20 0.33
CA5B Q9Y2D0 1/20 0.33
ATM Q13315 1/20 0.31
TDP1 Q9NUW8 1/20 0.31
L3MBTL1 Q9Y468 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
SCHEMBL5491179 0.87
SCHEMBL28612929 0.73 CA2 (0.32) CA2
Acetonitrile SCHEMBL5023780 0.71 ACHE (0.36) CYP3A4
SCHEMBL442673 0.67 TDP2 (0.43) HSD17B10L3MBTL1
SCHEMBL17668348 0.67 MEN1 (0.30) ATM
SCHEMBL5948758 0.67 MAOA (0.38) L3MBTL1
SCHEMBL536700 0.67
Resorcinol SCHEMBL28632269 0.65 CA12 (0.80) CA12ALDH1A1CA2LMNACYP3A4
SCHEMBL3720965 0.62 CA12 (0.33) CA12ALDH1A1CA2LMNACYP3A4
SCHEMBL6499177 0.62 ALDH1A1 (0.50) ALDH1A1TDP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090029989-A1 SUBSTITUTED PYRAZOLOPYRIMIDINES ADAMS JERRY LEROY 2009-01-29 US disclosed
EP-1432714-B1 CHEMICAL COMPOUNDS SMITHKLINE BEECHAM CORP (US) 2008-08-06 EP disclosed
US-20070293489-A1 Substituted Pyrazolopyrimidines ADAMS JERRY 2007-12-20 US disclosed
US-7217710-B2 Substituted pyrazolopyrimidines SMITHKLINE BEECHAM CORPORATION (US) 2007-05-15 US disclosed
EP-1432714-A4 CHEMICAL COMPOUNDS SMITHKLINE BEECHAM CORP (US) 2005-10-19 EP disclosed
US-20040198751-A1 Pyrazolo-pyrimidine compound; anticancer agents SMITHKLINE BEECHAM CORPORATION 2004-10-07 US disclosed
EP-1432714-A2 CHEMICAL COMPOUNDS SMITHKLINE BEECHAM CORPORATION (US) 2004-06-30 EP disclosed
WO-2003029209-A2 CHEMICAL COMPOUNDS SMITHKLINE BEECHAM CORPORATION (US) 2003-04-10 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 (3 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-20070293489-A1 Substituted Pyrazolopyrimidines DPYD, TPMT, TYMP CA12 4511/4885ALDH1A1 512/4885CA2 4456/4885
US-20090029989-A1 SUBSTITUTED PYRAZOLOPYRIMIDINES DPYD, TPMT, TYMP CA12 4511/4885ALDH1A1 512/4885CA2 4456/4885
US-20040198751-A1 Pyrazolo-pyrimidine compound; anticancer agents DPYD, TYMP, TYMS CA12 4056/4885ALDH1A1 1873/4885CA2 4208/4885

“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.