SCHEMBL4533461

SCHEMBL4533461

CNc1nc(N)nc2cc(-c3ccccc3OCCOC)ccc12

nearest known ligand 0.57

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
DHFR P00374 6/20 0.57
PTPN1 P18031 4/20 0.47
ALDH1A1 P00352 3/20 0.45
LMNA P02545 3/20 0.45
CYP1A2 P05177 3/20 0.45
CYP3A4 P08684 3/20 0.45
CYP2D6 P10635 3/20 0.45
CYP2C19 P33261 3/20 0.45
HSD17B10 Q99714 3/20 0.45
KDM4E B2RXH2 2/20 0.45
MAPK1 P28482 2/20 0.45
TDP1 Q9NUW8 2/20 0.45
HPGD P15428 1/20 0.45
TSHR P16473 2/20 0.43
CLK4 Q9HAZ1 1/20 0.43
AR P10275 2/20 0.42
SMN1; SMN2 Q16637 1/20 0.40
ADRB2 P07550 1/20 0.40
MAP4K4 O95819 1/20 0.39
ALOX5AP P20292 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
SCHEMBL13888550 0.88 DHFR (0.74) DHFRPTPN1ALDH1A1LMNACYP1A2
SCHEMBL4511500 0.86 PTPN1 (0.44) DHFRPTPN1ALDH1A1MAP4K4
SCHEMBL4521232 0.86 DHFR (0.73) DHFRPTPN1ALDH1A1LMNACYP1A2
SCHEMBL4528351 0.84 ALOX5AP (0.41) DHFRALDH1A1HSD17B10KDM4ETSHR
SCHEMBL4519079 0.83 NLRP3 (0.38) DHFRPTPN1CYP2D6
SCHEMBL4524484 0.81 PTPN1 (0.52) DHFRPTPN1ALDH1A1CYP1A2CYP3A4
SCHEMBL4521785 0.81 DHFR (0.55) DHFRPTPN1ALDH1A1LMNACYP1A2
SCHEMBL4535526 0.80 DHFR (0.54) DHFRPTPN1ALDH1A1LMNACYP1A2
SCHEMBL4529999 0.79 PIK3CA (0.37) DHFRPTPN1CYP2D6CYBBNCF1
SCHEMBL4520541 0.79 KCNH2 (0.47) DHFRPTPN1CYP2D6ALOX5APFEN1

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 DHFR 2071/4885PTPN1 2/4885ALDH1A1 1591/4885
US-20060211715-A1 Quinazoline protein tyrosine phosphatase inhibitors PTPN5, PTPN1, PTPN7 DHFR 2071/4885PTPN1 2/4885ALDH1A1 1591/4885

“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.