SCHEMBL3422936

SCHEMBL3422936

Cc1cc(C)n(CCNCC(C)C)n1

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GLS O94925 1/20 0.51
CYP1A2 P05177 1/20 0.48
CYP3A4 P08684 1/20 0.48
CYP2D6 P10635 1/20 0.48
KDM4E B2RXH2 4/20 0.44
ALDH1A1 P00352 4/20 0.44
GLA P06280 1/20 0.44
LMNA P02545 2/20 0.44
POLB P06746 2/20 0.44
APAF1 O14727 1/20 0.44
PKM P14618 1/20 0.41
GAA P10253 2/20 0.40
MEN1 O00255 1/20 0.40
MAPT P10636 1/20 0.40
THRB P10828 1/20 0.40
NPY1R P25929 1/20 0.40
KMT2A Q03164 1/20 0.40
NPSR1 Q6W5P4 1/20 0.40
MAPK1 P28482 1/20 0.39
RAB9A P51151 1/20 0.38

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
SCHEMBL6751312 0.86 GLS (0.62) GLSCYP1A2CYP3A4CYP2D6KDM4E
SCHEMBL10293302 0.81 GLS (0.56) GLSCYP1A2CYP3A4CYP2D6KDM4E
SCHEMBL22267957 0.79 GLS (0.55) GLSCYP1A2CYP3A4CYP2D6KDM4E
SCHEMBL13452988 0.78 GLS (0.53) GLSCYP1A2CYP3A4CYP2D6KDM4E
SCHEMBL13006677 0.77 GLS (0.60) GLSKDM4EALDH1A1GLALMNA
SCHEMBL13045167 0.77 GLS (0.60) GLSKDM4EALDH1A1GLALMNA
SCHEMBL17489160 0.75 GLS (0.75) GLSKDM4EALDH1A1GLALMNA
SCHEMBL18155746 0.75 GLS (0.58) GLSCYP1A2CYP3A4CYP2D6KDM4E
SCHEMBL5260252 0.75 GLS (0.53) GLSCYP1A2CYP3A4CYP2D6KDM4E
SCHEMBL28656589 0.74 GLS (0.49) GLSCYP1A2CYP3A4CYP2D6KDM4E

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-8563540-B2 Pyrido[3,2-d]pyrimidine PI3K delta inhibitor compounds and methods of use GENENTECH, INC. (US) 2013-10-22 US disclosed
US-20130225557-A1 PYRIDO[3,2-d]PYRIMIDINE PI3K DELTA INHIBITOR COMPOUNDS AND METHODS OF USE GENENTECH, INC. (US) 2013-08-29 US disclosed
US-8440651-B2 Pyrido[3,2-d]pyrimidine PI3K delta inhibitor compounds and methods of use F. HOFFMANN-LA ROCHE AG (CH) 2013-05-14 US disclosed
US-8394796-B2 Bicyclic pyrimidine PI3K inhibitor compounds selective for P110 delta, and methods of use GENENTECH, INC. (US) 2013-03-12 US disclosed
US-20120178736-A1 BICYCLIC PYRIMIDINE PI3K INHIBITOR COMPOUNDS SELECTIVE FOR P110 DELTA, AND METHODS OF USE CASTANEDO GEORGETTE (US) 2012-07-12 US disclosed
US-8173650-B2 Bicyclic pyrimidine PI3K inhibitor compounds selective for P110 delta, and methods of use GENENTECH, INC. (US) 2012-05-08 US disclosed
US-8158625-B2 Bicyclic indole-pyrimidine PI3K inhibitor compounds selective for P110 delta, and methods of use GENENTECH, INC. (US) 2012-04-17 US disclosed
US-20110207713-A1 PYRIDO[3,2-d]PYRIMIDINE PI3K DELTA INHIBITOR COMPOUNDS AND METHODS OF USE F. HOFFMANN-LA ROCHE AG (CH) 2011-08-25 US disclosed
US-20100305096-A1 BICYCLIC PYRIMIDINE PI3K INHIBITOR COMPOUNDS SELECTIVE FOR P110 DELTA, AND METHODS OF USE GENENTECH, INC. 2010-12-02 US disclosed
US-20100305084-A1 BICYCLIC INDOLE-PYRIMIDINE PI3K INHIBITOR COMPOUNDS SELECTIVE FOR P110 DELTA, AND METHODS OF USE HOFFMAN-LA ROCHE INC. 2010-12-02 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 (5 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-20130225557-A1 PYRIDO[3,2-d]PYRIMIDINE PI3K DELTA INHIBITOR COMPOUNDS AND METHODS OF USE PIK3CA, PIK3CD, PIK3CB GLS 592/4885CYP1A2 814/4885CYP3A4 1057/4885
US-20100305084-A1 BICYCLIC INDOLE-PYRIMIDINE PI3K INHIBITOR COMPOUNDS SELECTIVE FOR P110 DELTA, AND METHODS OF USE PI4K2B, PIK3CA, PIK3R2 GLS 2115/4885CYP1A2 592/4885CYP3A4 1910/4885
US-20120178736-A1 BICYCLIC PYRIMIDINE PI3K INHIBITOR COMPOUNDS SELECTIVE FOR P110 DELTA, AND METHODS OF USE PIK3CA, PIK3R2, PIK3CD GLS 2044/4885CYP1A2 743/4885CYP3A4 2186/4885
US-20100305096-A1 BICYCLIC PYRIMIDINE PI3K INHIBITOR COMPOUNDS SELECTIVE FOR P110 DELTA, AND METHODS OF USE PIK3CA, PIK3R2, PIK3CD GLS 2031/4885CYP1A2 702/4885CYP3A4 2133/4885
US-20110207713-A1 PYRIDO[3,2-d]PYRIMIDINE PI3K DELTA INHIBITOR COMPOUNDS AND METHODS OF USE PIK3CA, PIK3CD, PIK3CB GLS 592/4885CYP1A2 814/4885CYP3A4 1057/4885

“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.