SCHEMBL21361794

SCHEMBL21361794

COc1cc(Br)c2ccn(SI)c2n1

nearest known ligand 0.33

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
GSK3B P49841 1/20 0.33
NPC1 O15118 1/20 0.31
ALDH1A1 P00352 1/20 0.31
LMNA P02545 1/20 0.31
GAA P10253 1/20 0.31
MAPT P10636 1/20 0.31
XBP1 P17861 1/20 0.31
HTT P42858 1/20 0.31
RAB9A P51151 1/20 0.31
PAX8 Q06710 1/20 0.31
SMN1; SMN2 Q16637 1/20 0.31
NPSR1 Q6W5P4 1/20 0.31
L3MBTL1 Q9Y468 1/20 0.30

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
SCHEMBL24843677 0.82 PDE2A (0.35)
SCHEMBL21361812 0.74 SNCA (0.31)
SCHEMBL14908674 0.72 L3MBTL1 (0.40) GSK3BNPC1ALDH1A1LMNAGAA
SCHEMBL24843288 0.72 ADORA1 (0.33) NPC1ALDH1A1RAB9ASMN1; SMN2L3MBTL1
SCHEMBL23169977 0.69 PDE2A (0.32)
SCHEMBL20759659 0.68 MGAM (0.36) GAA
SCHEMBL14911208 0.68 PIK3CA (0.38) ALDH1A1L3MBTL1
SCHEMBL21354079 0.67 L3MBTL1 (0.47) ALDH1A1MAPTL3MBTL1
SCHEMBL30690865 0.67 L3MBTL1 (0.47) ALDH1A1MAPTL3MBTL1
SCHEMBL24843909 0.64

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3765008-B1 HETEROCYCLIC INHIBITORS OF ATR KINASE UNIV TEXAS (US) 2023-06-07 EP disclosed
US-10894052-B2 Heterocyclic inhibitors of ATR kinase BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM (US) 2021-01-19 US disclosed
US-20190282584-A1 HETEROCYCLIC INHIBITORS OF ATR KINASE ARTIOS PHARMA LIMITED (GB) 2019-09-19 US disclosed
WO-2019178590-A1 HETEROCYCLIC INHIBITORS OF ATR KINASE BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM (US) 2019-09-19 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 (2 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-10894052-B2 Heterocyclic inhibitors of ATR kinase ATR, CHEK1, CHEK2 GSK3B 643/4885NPC1 4162/4885ALDH1A1 3736/4885
US-20190282584-A1 HETEROCYCLIC INHIBITORS OF ATR KINASE ATR, CHEK1, CHEK2 GSK3B 643/4885NPC1 4162/4885ALDH1A1 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.