SCHEMBL3594472

SCHEMBL3594472

c1ccc2c(c1)ncn2-c1nc(N2CCCCC2)nc(N2CCOCC2)n1

nearest known ligand 0.90

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
PIK3CB P42338 9/20 0.90
ALDH1A1 P00352 6/20 0.55
KDM4E B2RXH2 5/20 0.55
PIK3CD O00329 4/20 0.53
PIK3CA P42336 3/20 0.53
PIK3CG P48736 3/20 0.53
PIK3C2B O00750 1/20 0.50
PIK3R1 P27986 1/20 0.50
MTOR P42345 1/20 0.50
LCK P06239 1/20 0.49
MKNK1 Q9BUB5 2/20 0.48
MKNK2 Q9HBH9 1/20 0.48
HPGD P15428 3/20 0.46
GLA P06280 2/20 0.46
GAA P10253 2/20 0.46
HSD17B10 Q99714 2/20 0.46
MAPK1 P28482 1/20 0.46
SMN1; SMN2 Q16637 1/20 0.45

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
SCHEMBL6629606 0.95 PIK3CB (1.00) PIK3CBALDH1A1KDM4EPIK3CDPIK3CA
SCHEMBL6625427 0.95 PIK3CB (1.00) PIK3CBALDH1A1KDM4EPIK3CDPIK3CA
SCHEMBL6626232 0.89 PIK3CB (0.70) PIK3CBALDH1A1KDM4EPIK3CDLCK
SCHEMBL20078072 0.88 PIK3CB (0.87) PIK3CBALDH1A1KDM4EPIK3CDPIK3CA
SCHEMBL6626404 0.88 PIK3CB (0.87) PIK3CBALDH1A1KDM4EPIK3CDPIK3CA
SCHEMBL927196 0.88 PIK3CB (0.87) PIK3CBALDH1A1KDM4EPIK3CDPIK3CA
SCHEMBL6626263 0.87 PIK3CB (0.85) PIK3CBALDH1A1KDM4EPIK3CDPIK3CA
SCHEMBL6625463 0.87 PIK3CB (0.85) PIK3CBPIK3CDPIK3CAPIK3CGPIK3C2B
SCHEMBL6627240 0.87 PIK3CB (0.85) PIK3CBALDH1A1KDM4EPIK3CDPIK3CA
SCHEMBL6625296 0.86 PIK3CB (0.83) PIK3CBPIK3CDPIK3CAPIK3CGPIK3C2B

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100022534-A1 2-BENZIMIDAZOLYL-6-MORPHOLINO-4- (AZETIDINE, PYRROLIDINE, PIPERIDINE OR AZEPINE) PYRIMIDINE DERIVATIVES AS PI3K AND MTOR INHIBITORS FOR THE TREATMENT OF PROLIFERATIVE DISORDERS ASTRAZENECA (GB) 2010-01-28 US disclosed
EP-2069330-A1 2 -BENZIMIDAZOLYL- 6 -MORPHOLINO-4- (AZETIDINE, PYRROLIDINE, PIPERIDINE OR AZEPINE) PYRIMIDINE DERIVATIVES AS PI3K AND MTOR INHIBITORS FOR THE TREATMENT OF PROLIFERATIVE DISORDERS AstraZeneca AB (SE) 2009-06-17 EP disclosed
WO-2008032028-A1 2 -BENZIMIDAZOLYL- 6 -MORPHOLINO-4- (AZETIDINE, PYRROLIDINE, PIPERIDINE OR AZEPINE) PYRIMIDINE DERIVATIVES AS PI3K AND MTOR INHIBITORS FOR THE TREATMENT OF PROLIFERATIVE DISORDERS ASTRAZENECA AB (SE) 2008-03-20 WO disclosed
WO-2008032041-A1 PYRIMIDINE DERIVATIVES HAVING INHIBITORY ACTIVITY AGAINST PI3K ENZYMES ASTRAZENECA AB (SE) 2008-03-20 WO disclosed
WO-2008032036-A1 6-BENZIMIDAZ0LYL-2-M0RPH0LIN0-4- (AZETIDINE, PYRROLIDINE, PIPERIDINE OR AZEPINE) PYRIMIDINE DERIVATIVES AS PI3K AND MTOR INHIBITORS FOR THE TREATMENT OF PROLIFERATIVE DISORDERS ASTRAZENECA AB (SE) 2008-03-20 WO disclosed
EP-1020462-B1 HETEROCYCLIC COMPOUNDS AND ANTITUMOR AGENT CONTAINING THE SAME AS ACTIVE INGREDIENT ZENYAKU KOGYO KK (JP) 2004-02-11 EP disclosed
US-6251900-B1 Heterocyclic compounds and antitumor agent containing the same as active ingredient ZENYAKU KOGYO KABUSHIKI KAISHA (JP) 2001-06-26 US disclosed
CN-1271355-A Heterocyclic compounds and antitumor agent containing the same as active ingredient ZENYADKU KOGYO K K (JP) 2000-10-25 CN disclosed
EP-1020462-A1 HETEROCYCLIC COMPOUNDS AND ANTITUMOR AGENT CONTAINING THE SAME AS ACTIVE INGREDIENT ZENYAKU KOGYO KABUSHIKI KAISHA (JP) 2000-07-19 EP 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 (1 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-20100022534-A1 2-BENZIMIDAZOLYL-6-MORPHOLINO-4- (AZETIDINE, PYRROLIDINE, PIPERIDINE OR AZEPINE) PYRIMIDINE DERIVATIVES AS PI3K AND MTOR INHIBITORS FOR THE TREATMENT OF PROLIFERATIVE DISORDERS MTOR, PIK3CA, PIK3CD PIK3CB 13/4885ALDH1A1 2727/4885KDM4E 420/4885

“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.