SCHEMBL2776930

SCHEMBL2776930

NCN(Cc1ccccc1)c1nc2nc[nH]c2c(=O)[nH]1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PNP P00491 2/20 0.46
TSHR P16473 3/20 0.46
MAPT P10636 2/20 0.46
TP53 P04637 1/20 0.46
GAA P10253 1/20 0.46
XBP1 P17861 1/20 0.46
MAPK1 P28482 1/20 0.46
KMT2A Q03164 1/20 0.46
ATM Q13315 1/20 0.46
SMN1; SMN2 Q16637 1/20 0.46
NPSR1 Q6W5P4 1/20 0.46
NPC1 O15118 1/20 0.41
RAB9A P51151 1/20 0.41
LMNA P02545 2/20 0.41
CYP1A2 P05177 1/20 0.41
CDK1 P06493 1/20 0.41
CYP3A4 P08684 1/20 0.41
CYP2D6 P10635 1/20 0.41
CYP2C9 P11712 1/20 0.41
CCNB1 P14635 1/20 0.41

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
SCHEMBL3433603 0.92 TSHR (0.52) PNPTSHRMAPTTP53GAA
SCHEMBL3425179 0.85 PNP (0.48) PNPTSHRLMNACYP1A2CDK1
SCHEMBL7765338 0.84 PNP (0.46) PNPCYP1A2CYP3A4CYP2C19PDE5A
SCHEMBL5798037 0.82 GRIA1 (0.45) PNPPDE5AGRIA1GRIA2GRIA3
SCHEMBL1533594 0.82 PNP (0.44) PNPMAPK1LMNACYP1A2CYP3A4
SCHEMBL30080348 0.81 PDE5A (0.43) PNPTSHRMAPTTP53GAA
SCHEMBL30248422 0.79 CYP1A2 (0.47) PNPMAPK1LMNACYP1A2CYP3A4
SCHEMBL1286929 0.75 PNP (0.50) PNPPDE5AGRIA1GRIA2GRIA3
Guanine SCHEMBL1394087 0.73 PNP (0.68) PNPTSHRLMNACYP1A2CDK1
SCHEMBL10629409 0.72 PNP (0.62) PNPGRIA1GRIA2GRIA3GRIA4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-1861078-A Human AGT protein micromolecular inhibitor UNIV HUADONG (CN) 2006-11-15 CN claimed
CN-107235981-B Hypoxemia activates O6- benzyl -2- nitro purine derivative and preparation method and application 北京工业大学 2019-10-25 CN disclosed
CN-107235981-A The nitro purine derivative of hypoxemia activation O6 benzyls 2 and preparation method and application 北京工业大学 2017-10-10 CN disclosed
US-7825096-B2 O6-alkylguanine-DNA alkyltransferase inactivators and beta-glucuronidase cleavable prodrugs THE UNITED STATES OF AMERICA AS REPRESENTED BY THE DEPARTMENT OF HEALTH AND HUMAN SERVICES (US) 2010-11-02 US disclosed
US-7799524-B2 Substrates for O6-alkylguanina-DNA alkyltransferase Ecole Polytechnique Ferdeale de Lausanne (CH) 2010-09-21 US disclosed
EP-2134715-A2 O6-ALKYLGUANINE-DNA ALKYLTRANSFERASE INACTIVATORS Government of the United States of America, Represented by the Secretary, Department of Health and Human Services (US) 2009-12-23 EP disclosed
WO-2008109735-A2 O6-ALKYLGUANINE-DNA ALKYLTRANSFERASE INACTIVATORS GOVERNMENT OF THE UNITED STATES OF AMERICA, REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES (US) 2008-09-12 WO disclosed
US-20070213279-A1 O6-ALKYLGUANINE-DNA ALKYLTRANSFERASE INACTIVATORS AND BETA-GLUCURONIDASE CLEAVABLE PRODRUGS GOVERNMENT OF THE UNITED STATES OF AMERICA, REPRESENTED BY THE 2007-09-13 US disclosed
CN-1861078-A Human AGT protein micromolecular inhibitor UNIV HUADONG (CN) 2006-11-15 CN disclosed
WO-2006021553-A1 METHOD FOR PROTEIN PURIFICATION AND LABELING BASED ON A CHEMOSELECTIVE REACTION COVALYS BIOSCIENCES AG (CH) 2006-03-02 WO disclosed
US-20060024775-A1 Substrates for o6-alkylguanina-dna alkyltransferase ECOLE POLYTECHNIQUE FEDERALE DE LAUSANNE (EPFL). (CH) 2006-02-02 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-20060024775-A1 Substrates for o6-alkylguanina-dna alkyltransferase AGT, OGG1, NUDT1 PNP 176/4885TSHR 2155/4885MAPT 4311/4885
US-20070213279-A1 O6-ALKYLGUANINE-DNA ALKYLTRANSFERASE INACTIVATORS AND BETA-GLUCURONIDASE CLEAVABLE PRODRUGS UNG, OGG1, MPG PNP 20/4885TSHR 2852/4885MAPT 4089/4885

“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.