SCHEMBL4528846

SCHEMBL4528846

Nc1nc(NCCO)c2ccc(-c3ccccc3C(F)(F)F)cc2n1

nearest known ligand 0.66

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTPN1 P18031 4/20 0.66
SCN5A Q14524 1/20 0.47
SCN9A Q15858 1/20 0.47
CYP1A2 P05177 5/20 0.46
CYP3A4 P08684 5/20 0.46
TSHR P16473 5/20 0.46
CYP2D6 P10635 4/20 0.46
CYP2C19 P33261 4/20 0.46
CLK4 Q9HAZ1 4/20 0.46
USP2 O75604 3/20 0.46
BACE1 P56817 1/20 0.46
ALDH1A1 P00352 2/20 0.45
ALOX15 P16050 1/20 0.45
MAPK1 P28482 1/20 0.45
HSD17B10 Q99714 1/20 0.45
PDE10A Q9Y233 1/20 0.45
USP1 O94782 2/20 0.43
WDR48 Q8TAF3 2/20 0.43
KDM4E B2RXH2 1/20 0.43
LMNA P02545 1/20 0.43

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
SCHEMBL4528868 0.85 PTPN1 (0.49) PTPN1BACE1MAPK1KDM4EAPP
SCHEMBL4525583 0.83 APP (0.48) PTPN1CYP1A2CYP3A4TSHRCYP2D6
SCHEMBL4528905 0.83 PTPN1 (0.62) PTPN1CYP1A2CYP3A4TSHRCYP2D6
SCHEMBL4527349 0.81 PTPN1 (0.47) PTPN1MAPK1KDM4EAPPDHFR
SCHEMBL4532451 0.81 PTPN1 (0.51) PTPN1TSHRALDH1A1KDM4ELMNA
SCHEMBL4536277 0.80 CHUK (0.46) PTPN1CYP1A2CYP3A4TSHRCYP2D6
SCHEMBL4523826 0.79 PTPN1 (0.43) PTPN1CYP2D6CYP2C19MAPK1APP
SCHEMBL3731928 0.79 PTPN1 (1.00) PTPN1
Trifluoroacetic Acid SCHEMBL4522676 0.79 PTPN1 (0.44) PTPN1SCN9ACYP1A2CYP3A4TSHR
SCHEMBL4514778 0.79 DHFR (0.47) PTPN1SCN9ATSHRUSP2MAPK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090105477-A1 Quinazoline Protein Tyrosine Phosphatase Inhibitors BERTHEL STEVEN JOSEPH 2009-04-23 US claimed
EP-1812409-A1 AMINOQUINAZOLINES COMPOUNDS F. Hoffmann-Roche AG (CH) 2007-08-01 EP claimed
US-20060211715-A1 Quinazoline protein tyrosine phosphatase inhibitors BERTHEL STEVEN J 2006-09-21 US claimed
WO-2006050843-A1 AMINOQUINAZOLINES COMPOUNDS F. HOFFMANN-LA ROCHE AG (CH) 2006-05-18 WO claimed
US-20090105477-A1 Quinazoline Protein Tyrosine Phosphatase Inhibitors BERTHEL STEVEN JOSEPH 2009-04-23 US disclosed
US-20090105477-A1 Quinazoline Protein Tyrosine Phosphatase Inhibitors BERTHEL STEVEN JOSEPH 2009-04-23 US disclosed
US-20090105477-A1 Quinazoline Protein Tyrosine Phosphatase Inhibitors BERTHEL STEVEN JOSEPH 2009-04-23 US disclosed
EP-1812409-A1 AMINOQUINAZOLINES COMPOUNDS F. Hoffmann-Roche AG (CH) 2007-08-01 EP disclosed
US-20060211715-A1 Quinazoline protein tyrosine phosphatase inhibitors BERTHEL STEVEN J 2006-09-21 US disclosed
WO-2006050843-A1 AMINOQUINAZOLINES COMPOUNDS F. HOFFMANN-LA ROCHE AG (CH) 2006-05-18 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 (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-20090105477-A1 Quinazoline Protein Tyrosine Phosphatase Inhibitors PTPN5, PTPN1, PTPN7 PTPN1 2/4885SCN5A 527/4885SCN9A 1783/4885
US-20060211715-A1 Quinazoline protein tyrosine phosphatase inhibitors PTPN5, PTPN1, PTPN7 PTPN1 2/4885SCN5A 527/4885SCN9A 1783/4885

“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.