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Compound Detail

CHEMBL3356007

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Cc1cc(NS(=O)(=O)c2ccccc2Cl)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CC[C@H](N)CC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3356007
Phase Preclinical
Structure Type MOL
InChI Key VMXTWHCDROGRNY-HZCBDIJESA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

615.2
MW (Da)
6.93
ALogP
8
HBA
3
HBD
132.1
PSA (Ų)
0.17
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H31ClN6O3S
MW 615.16
Aromatic Rings 5
Heavy Atoms 43
NP-Likeness -1.30

Activity Summary

IC50 9 meas. best 9.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase/endoribonuclease IRE1
CHEMBL1163101
 IC50 9.07 8.0267 0.8 6
Unchecked
CHEMBL612545
 IC50 8.43 8.43 3.7 1
HT-1080
CHEMBL614580
 IC50 7.38 7.38 42.0 1
Mitogen-activated protein kinase 10
CHEMBL2637
 IC50 5.8 5.8 1600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 0.85 nM 9.07 Inhibition of His-tagged IRE1alpha (G547 to L977 residues) (unknown origin) expr... 38748820
Unchecked IC50 = 3.7 nM 8.43 Inhibition of His-tagged IRE1alpha D688N mutant KR domain (G547 to L997 reidues)... 33335661
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 4.2 nM 8.38 Competitive inhibition of IRE1alpha LKR domain (Q470 to L997 residues) (unknown ... 33335661
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 4.2 nM 8.38 Inhibition of IRE1alpha RNase activity (Q470 to L977 residues) (unknown origin) ... 38748820
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 14.0 nM 7.85 Inhibition of human IRE1alpha using 5'[6FAM]-GAGUCCGCAGCACUC-[BHQ1]3' substrate ... 25589933
HT-1080 IC50 = 42.0 nM 7.38 Inhibition of human XBP1 splicing in human HT1080-CMV-XBP1-Luciferase cells asse... 25589933
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 57.0 nM 7.24 Inhibition of IRE1alpha (unknown origin) assessed as XBP-1 slicing luciferase ac... 33335661
Serine/threonine-protein kinase/endoribonuclease IRE1 IC50 = 57.0 nM 7.24 Inhibition of IRE1alpha RNase activity (unknown origin) using XBP1 as substrate ... 38748820
Mitogen-activated protein kinase 10 IC50 = 1600.0 nM 5.8 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
33335661 10.1021/acsmedchemlett.0c00344 Serine/threonine-protein kinase/endoribonuclease IRE1 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
33335661 10.1021/acsmedchemlett.0c00344 Unchecked 1

Data from ChEMBL 36 via Core Engine