SCHEMBL98984

SCHEMBL98984

CCCOc1ccc(CSc2nc(N3CCOCC3)c3nc(CC)n(C)c3n2)cc1N

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PIK3CA P42336 2/20 0.49
HDAC1 Q13547 6/20 0.39
PDE10A Q9Y233 1/20 0.38
PIK3CD O00329 6/20 0.36
PIK3CB P42338 1/20 0.35
ALDH1A1 P00352 5/20 0.35
LMNA P02545 2/20 0.35
KDM4E B2RXH2 1/20 0.35
GAA P10253 1/20 0.35
HPGD P15428 1/20 0.35
SMN1; SMN2 Q16637 1/20 0.35
NPSR1 Q6W5P4 2/20 0.35
HTT P42858 1/20 0.35
L3MBTL1 Q9Y468 1/20 0.35
PIK3R1 P27986 1/20 0.35
HDAC3 O15379 1/20 0.34
HDAC4 P56524 1/20 0.34
HDAC7 Q8WUI4 1/20 0.34
HDAC2 Q92769 1/20 0.34
HDAC10 Q969S8 1/20 0.34

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
SCHEMBL99069 0.93 PIK3CA (0.50) PIK3CAHDAC1PDE10APIK3CDPIK3CB
SCHEMBL98098 0.91 PIK3CA (0.49) PIK3CAHDAC1PDE10APIK3CDPIK3CB
SCHEMBL100394 0.87 PIK3CA (0.52) PIK3CAHDAC1PDE10APIK3CDPIK3CB
SCHEMBL97685 0.86 PIK3CA (0.51) PIK3CAHDAC1PDE10APIK3CDPIK3CB
SCHEMBL97311 0.84 PDE10A (0.42) PIK3CAHDAC1PDE10APIK3CDALDH1A1
SCHEMBL95758 0.84 PIK3CA (0.46) PIK3CAHDAC1PDE10APIK3CDPIK3CB
SCHEMBL100087 0.83 PIK3CA (0.46) PIK3CAHDAC1PDE10APIK3CDPIK3CB
SCHEMBL97744 0.83 PIK3CA (0.45) PIK3CAHDAC1PDE10APIK3CDPIK3CB
SCHEMBL97732 0.83 PIK3CA (0.53) PIK3CAHDAC1PDE10APIK3CDPIK3CB
SCHEMBL98394 0.82 ALDH1A1 (0.45) PIK3CAHDAC1PDE10APIK3CDPIK3CB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9132130-B2 Purine derivative and antitumor agent using same ZENYAKU KOGYO KABUSHIKI KAISHA (JP) 2015-09-15 US claimed
EP-2426130-B1 PURINE DERIVATIVE AND ANTITUMOR AGENT USING SAME ZENYAKU KOGYO KK (JP) 2015-03-11 EP claimed
US-20120088765-A1 PURINE DERIVATIVE AND ANTITUMOR AGENT USING SAME ZENYAKU KOGYO KABUSHIKIKAISHA (JP) 2012-04-12 US claimed
EP-2426130-A1 PURINE DERIVATIVE AND ANTITUMOR AGENT USING SAME ZENYAKU KOGYO KABUSHIKIKAISHA (JP) 2012-03-07 EP claimed
US-9132130-B2 Purine derivative and antitumor agent using same ZENYAKU KOGYO KABUSHIKI KAISHA (JP) 2015-09-15 US disclosed
US-9132130-B2 Purine derivative and antitumor agent using same ZENYAKU KOGYO KABUSHIKI KAISHA (JP) 2015-09-15 US disclosed
US-9132130-B2 Purine derivative and antitumor agent using same ZENYAKU KOGYO KABUSHIKI KAISHA (JP) 2015-09-15 US disclosed
EP-2426130-B1 PURINE DERIVATIVE AND ANTITUMOR AGENT USING SAME ZENYAKU KOGYO KK (JP) 2015-03-11 EP disclosed
US-20120088765-A1 PURINE DERIVATIVE AND ANTITUMOR AGENT USING SAME ZENYAKU KOGYO KABUSHIKIKAISHA (JP) 2012-04-12 US disclosed
US-20120088765-A1 PURINE DERIVATIVE AND ANTITUMOR AGENT USING SAME ZENYAKU KOGYO KABUSHIKIKAISHA (JP) 2012-04-12 US disclosed
US-20120088765-A1 PURINE DERIVATIVE AND ANTITUMOR AGENT USING SAME ZENYAKU KOGYO KABUSHIKIKAISHA (JP) 2012-04-12 US disclosed
EP-2426130-A1 PURINE DERIVATIVE AND ANTITUMOR AGENT USING SAME ZENYAKU KOGYO KABUSHIKIKAISHA (JP) 2012-03-07 EP disclosed
WO-2010126101-A1 PURINE DERIVATIVE AND ANTITUMOR AGENT USING SAME 全薬工業株式会社 (JP) 2010-11-04 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 (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-20120088765-A1 PURINE DERIVATIVE AND ANTITUMOR AGENT USING SAME PNP, TYMP, DPYD PIK3CA 1539/4885HDAC1 3179/4885PDE10A 775/4885

“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.