SCHEMBL3418323

SCHEMBL3418323

CC(C)CC1CN(CC(C)C)CCO1

nearest known ligand 0.44

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
PIK3CD O00329 2/20 0.44
KDM4E B2RXH2 1/20 0.35
ALDH1A1 P00352 1/20 0.35
TDP1 Q9NUW8 1/20 0.35
DRD4 P21917 12/20 0.34
GRM2 Q14416 1/20 0.34
HRH3 Q9Y5N1 3/20 0.32
DRD2 P14416 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
SCHEMBL9921758 0.85 PIK3CD (0.44) PIK3CDKDM4EALDH1A1TDP1DRD4
SCHEMBL4550368 0.85 HRH3 (0.42) PIK3CDDRD4GRM2HRH3
SCHEMBL26932514 0.84 PIK3CD (0.38) PIK3CDKDM4EALDH1A1TDP1DRD4
SCHEMBL23518626 0.84 PIK3CD (0.43) PIK3CDKDM4EALDH1A1TDP1DRD4
SCHEMBL22856545 0.84 PIK3CD (0.43) PIK3CDKDM4EALDH1A1TDP1DRD4
SCHEMBL1160479 0.84 PIK3CD (0.43) PIK3CDKDM4EALDH1A1TDP1DRD4
SCHEMBL23696544 0.84 PIK3CD (0.43) PIK3CDKDM4EALDH1A1TDP1DRD4
SCHEMBL23329222 0.84 PDK1 (0.45) PIK3CDKDM4EALDH1A1TDP1DRD4
SCHEMBL3719537 0.84 PIK3CD (0.43) PIK3CDKDM4EALDH1A1TDP1DRD4
SCHEMBL19068796 0.82 ALDH1A1 (0.46) PIK3CDKDM4EALDH1A1TDP1DRD4

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 15 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-20120149691-A1 Pyrrolo [1,2-b] Pyridazine Derivatives as Janus Kinase Inhibitors BIOCRYST PHARMACEUTICALS, INC. (US) 2012-06-14 US disclosed
US-20120149662-A1 Heterocyclic Compounds as Janus Kinase Inhibitors BIOCRYST PHARMACEUTICALS, INC. (US) 2012-06-14 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-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-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-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 (7 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-20120149691-A1 Pyrrolo [1,2-b] Pyridazine Derivatives as Janus Kinase Inhibitors JAK1, JAK2, JAK3 PIK3CD 100/4885KDM4E 449/4885ALDH1A1 1632/4885
US-20130225557-A1 PYRIDO[3,2-d]PYRIMIDINE PI3K DELTA INHIBITOR COMPOUNDS AND METHODS OF USE PIK3CA, PIK3CD, PIK3CB PIK3CD 2/4885KDM4E 4147/4885ALDH1A1 2467/4885
US-20100305084-A1 BICYCLIC INDOLE-PYRIMIDINE PI3K INHIBITOR COMPOUNDS SELECTIVE FOR P110 DELTA, AND METHODS OF USE PI4K2B, PIK3CA, PIK3R2 PIK3CD 4/4885KDM4E 4504/4885ALDH1A1 4028/4885
US-20120178736-A1 BICYCLIC PYRIMIDINE PI3K INHIBITOR COMPOUNDS SELECTIVE FOR P110 DELTA, AND METHODS OF USE PIK3CA, PIK3R2, PIK3CD PIK3CD 3/4885KDM4E 4660/4885ALDH1A1 4438/4885
US-20120149662-A1 Heterocyclic Compounds as Janus Kinase Inhibitors JAK2, JAK1, JAK3 PIK3CD 103/4885KDM4E 477/4885ALDH1A1 1507/4885
US-20100305096-A1 BICYCLIC PYRIMIDINE PI3K INHIBITOR COMPOUNDS SELECTIVE FOR P110 DELTA, AND METHODS OF USE PIK3CA, PIK3R2, PIK3CD PIK3CD 3/4885KDM4E 4647/4885ALDH1A1 4423/4885
US-20110207713-A1 PYRIDO[3,2-d]PYRIMIDINE PI3K DELTA INHIBITOR COMPOUNDS AND METHODS OF USE PIK3CA, PIK3CD, PIK3CB PIK3CD 2/4885KDM4E 4147/4885ALDH1A1 2467/4885

“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.