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Compound Detail

CHEMBL3356009

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Cc1ccc2c(NS(=O)(=O)c3ccccc3Cl)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3356009
Phase Preclinical
Structure Type MOL
InChI Key XMWUCMFVDXDRDE-NRFANRHFSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

601.1
MW (Da)
6.41
ALogP
8
HBA
3
HBD
118.1
PSA (Ų)
0.19
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C31H29ClN6O3S
MW 601.13
Aromatic Rings 5
Heavy Atoms 42
NP-Likeness -1.32

Activity Summary

IC50 6 meas. best 9.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase/endoribonuclease IRE1
CHEMBL1163101
 IC50 9.32 8.1625 0.5 4
HT-1080
CHEMBL614580
 IC50 7.0 7.0 99.0 1
Mitogen-activated protein kinase 10
CHEMBL2637
 IC50 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 0.48 nM 9.32 Inhibition of His-tagged IRE1alpha (G547 to L977 residues) (unknown origin) expr... 38748820
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 9.2 nM 8.04 Inhibition of IRE1alpha RNase activity (Q470 to L977 residues) (unknown origin) ... 38748820
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 13.0 nM 7.89 Inhibition of human IRE1alpha using 5'[6FAM]-GAGUCCGCAGCACUC-[BHQ1]3' substrate ... 25589933
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 40.0 nM 7.4 Inhibition of IRE1alpha RNase activity (unknown origin) using XBP1 as substrate ... 38748820
HT-1080 IC50 = 99.0 nM 7.0 Inhibition of human XBP1 splicing in human HT1080-CMV-XBP1-Luciferase cells asse... 25589933
Mitogen-activated protein kinase 10 IC50 = 2500.0 nM 5.6 Inhibition of human wild type JNK3 using biotinylated ATF2 substrate assessed as... 25589933

Literature References

PubMed DOI Target Context # Activities
38748820 10.1021/acs.jmedchem.3c02425 Serine/threonine-protein kinase/endoribonuclease IRE1 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
25589933 10.1021/ml500315b Serine/threonine-protein kinase/endoribonuclease IRE1 1
25589933 10.1021/ml500315b Unchecked 1
25589933 10.1021/ml500315b Mitogen-activated protein kinase 10 1
25589933 10.1021/ml500315b HT-1080 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
- 10.6019/EOS300108 HepG2 1
38748820 10.1021/acs.jmedchem.3c02425 ADMET 1

Data from ChEMBL 36 via Core Engine