SCHEMBL101563

SCHEMBL101563

COc1ccc(CSc2nc(N3C=COCC3)c3ncn(C)c3n2)cc1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.40
NPSR1 Q6W5P4 1/20 0.40
CCNE2 O96020 2/20 0.39
CCNE1 P24864 2/20 0.39
CDK2 P24941 2/20 0.39
TSHR P16473 2/20 0.35
HPGD P15428 1/20 0.35
HSD17B10 Q99714 1/20 0.35
NPC1 O15118 1/20 0.35
RAB9A P51151 1/20 0.35
TLR9 Q9NR96 3/20 0.35
TLR7 Q9NYK1 3/20 0.35
CTSB P07858 1/20 0.34
SLC29A1 Q99808 2/20 0.33
DAO P14920 1/20 0.33
CKS1B P61024 1/20 0.33
SKP2 Q13309 1/20 0.33
PDE10A Q9Y233 1/20 0.32
KDM1A O60341 2/20 0.32
USP2 O75604 1/20 0.32

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
SCHEMBL97446 0.87 ALDH1A1 (0.40) ALDH1A1HPGDHSD17B10NPC1RAB9A
SCHEMBL129813 0.86 L3MBTL1 (0.32) ALDH1A1NPSR1
SCHEMBL1679227 0.84 ALDH1A1 (0.32) ALDH1A1
SCHEMBL130580 0.84 GSK3B (0.39) ALDH1A1TSHRHPGDHSD17B10KDM1A
SCHEMBL131800 0.84 ALDH1A1 (0.39) ALDH1A1NPSR1TSHRHPGDHSD17B10
SCHEMBL1620604 0.83 PIK3CA (0.32) RAB9A
SCHEMBL98381 0.83 ALDH1A1 (0.54) ALDH1A1NPSR1CCNE2CCNE1CDK2
SCHEMBL130128 0.83 ALDH1A1 (0.47) ALDH1A1HPGD
SCHEMBL1286289 0.82 USP2 (0.32) USP2
SCHEMBL98987 0.81 ALDH1A1 (0.39) ALDH1A1NPSR1TSHRHPGDHSD17B10

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
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

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 ALDH1A1 336/4885NPSR1 2537/4885CCNE2 3736/4885

“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.