SCHEMBL557873

SCHEMBL557873

COc1ccc2nc(N=C(S)S)oc2c1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
APP P05067 8/20 0.53
TLR4 O00206 2/20 0.48
XDH P47989 2/20 0.48
NLRP3 Q96P20 2/20 0.48
KDM4E B2RXH2 3/20 0.44
POLB P06746 2/20 0.44
MAPT P10636 1/20 0.44
F2RL3 Q96RI0 1/20 0.40
ALDH1A1 P00352 2/20 0.40
CA12 O43570 1/20 0.40
CA1 P00915 1/20 0.40
CA3 P07451 1/20 0.40
AKR1B1 P15121 1/20 0.40
HPGD P15428 1/20 0.40
CA4 P22748 1/20 0.40
CA6 P23280 1/20 0.40
CA5A P35218 1/20 0.40
CA7 P43166 1/20 0.40
CA9 Q16790 1/20 0.40
HSD17B10 Q99714 1/20 0.40

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
SCHEMBL10272010 0.86 APP (0.49) APPTLR4XDHNLRP3KDM4E
SCHEMBL558022 0.83 APP (0.48) APPTLR4XDHNLRP3KDM4E
SCHEMBL10222231 0.82 APP (0.47) APPTLR4XDHNLRP3KDM4E
SCHEMBL558192 0.80 KDM4E (0.50) TLR4XDHNLRP3KDM4EMAPT
SCHEMBL6791597 0.76 APP (0.59) APPTLR4XDHNLRP3KDM4E
Coixol SCHEMBL29999166 0.74 APP (0.54) APPTLR4XDHNLRP3KDM4E
SCHEMBL2419604 0.74 APP (0.54) APPTLR4XDHNLRP3KDM4E
SCHEMBL559230 0.73 RAB9A (0.54) KDM4EPOLBMAPTALDH1A1HPGD
SCHEMBL2421219 0.71 APP (0.54) APPTLR4XDHNLRP3KDM4E
SCHEMBL3204008 0.71 APP (0.54) APPTLR4XDHNLRP3KDM4E

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-20160101104-A1 QUINUCLIDINE COMPOUNDS AS ALPHA-7 NICOTINIC ACETYLCHOLINE RECEPTOR LIGANDS BRISTOL MYERS SQUIBB CO (US) 2016-04-14 US disclosed
US-20150342935-A1 QUINUCLIDINE COMPOUNDS AS ALPHA-7 NICOTINIC ACETYLCHOLINE RECEPTOR LIGANDS BRISTOL MYERS SQUIBB CO (US) 2015-12-03 US disclosed
US-20150094309-A1 QUINUCLIDINE COMPOUNDS AS ALPHA-7 NICOTINIC ACETYLCHOLINE RECEPTOR LIGANDS BRISTOL MYERS SQUIBB CO (US) 2015-04-02 US disclosed
US-20140221377-A1 Quinuclidine Compounds as Alpha-7 Nicotinic Acetylcholine Receptor Ligands BRISTOL MYERS SQUIBB CO (US) 2014-08-07 US disclosed
US-20130131064-A1 Quinuclidine Compounds as Alpha-7 Nicotinic Acetylcholine Receptor Ligands BRISTOL-MYERS SQUIBB COMPANY (US) 2013-05-23 US disclosed
US-8309577-B2 Quinuclidine compounds as α-7 nicotinic acetylcholine receptor ligands BRISTOL-MYERS SQUIBB COMPANY (US) 2012-11-13 US disclosed
US-20120035178-A1 Quinuclidine Compounds as Alpha-7 Nicotinic Acetylcholine Receptor Ligands BRISTOL-MYERS SQUIBB COMPANY 2012-02-09 US disclosed
US-20120035189-A1 Quinuclidine Compounds as Alpha-7 Nicotinic Acetylcholine Receptor Ligands BRISTOL-MYERS SQUIBB COMPANY 2012-02-09 US disclosed
US-20100099684-A1 Quinuclidine Compounds as Alpha-7 Nicotinic Acetylcholine Receptor Ligands BRISTOL-MYERS SQUIBB COMPANY 2010-04-22 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 (8 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-20100099684-A1 Quinuclidine Compounds as Alpha-7 Nicotinic Acetylcholine Receptor Ligands CHRNA7, CHRNA5, CHRNA6 APP 1026/4885TLR4 909/4885XDH 705/4885
US-20120035189-A1 Quinuclidine Compounds as Alpha-7 Nicotinic Acetylcholine Receptor Ligands CHRNA7, CHRNA5, CHRNA6 APP 1026/4885TLR4 909/4885XDH 705/4885
US-20120035178-A1 Quinuclidine Compounds as Alpha-7 Nicotinic Acetylcholine Receptor Ligands CHRNA7, CHRNA5, CHRNA6 APP 1026/4885TLR4 909/4885XDH 705/4885
US-20140221377-A1 Quinuclidine Compounds as Alpha-7 Nicotinic Acetylcholine Receptor Ligands CHRNA7, CHRNA5, CHRNA6 APP 1026/4885TLR4 909/4885XDH 705/4885
US-20130131064-A1 Quinuclidine Compounds as Alpha-7 Nicotinic Acetylcholine Receptor Ligands CHRNA7, CHRNA5, CHRNA6 APP 1026/4885TLR4 909/4885XDH 705/4885
US-20160101104-A1 QUINUCLIDINE COMPOUNDS AS ALPHA-7 NICOTINIC ACETYLCHOLINE RECEPTOR LIGANDS CHRNA7, CHRNA5, CHRNA6 APP 1026/4885TLR4 909/4885XDH 705/4885
US-20150342935-A1 QUINUCLIDINE COMPOUNDS AS ALPHA-7 NICOTINIC ACETYLCHOLINE RECEPTOR LIGANDS CHRNA7, CHRNA5, CHRNA6 APP 1026/4885TLR4 909/4885XDH 705/4885
US-20150094309-A1 QUINUCLIDINE COMPOUNDS AS ALPHA-7 NICOTINIC ACETYLCHOLINE RECEPTOR LIGANDS CHRNA7, CHRNA5, CHRNA6 APP 1026/4885TLR4 909/4885XDH 705/4885

“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.