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Compound Detail

CHEMBL3609327

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CCn1c(=O)c(-c2ccc(-c3cncs3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3609327
Phase Preclinical
Structure Type MOL
InChI Key DHUJCQOUWQMVCG-UHFFFAOYSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

558.1
MW (Da)
5.75
ALogP
9
HBA
1
HBD
79.2
PSA (Ų)
0.28
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H28ClN7OS
MW 558.11
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness -1.38

Activity Summary

IC50 12 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase PAK 1
CHEMBL4600
 IC50 8.55 7.842 2.8 5
Serine/threonine-protein kinase N1
CHEMBL3384
 IC50 8.11 8.11 7.7 2
Serine/threonine-protein kinase PAK 2
CHEMBL4487
 IC50 7.89 7.805 12.8 2
Serine/threonine-protein kinase PAK 3
CHEMBL2999
 IC50 7.71 7.675 19.3 2
MDA-MB-231
CHEMBL400
 IC50 5.38 5.38 4160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase PAK 1 IC50 = 2.8 nM 8.55 Inhibition of PAK1 (unknown origin) by ATP-kinaseGlo assay 27994749
Serine/threonine-protein kinase PAK 1 IC50 = 7.7 nM 8.11 Inhibition of recombinant human PAK1 by Z'-LYTE assay 26191365
Serine/threonine-protein kinase N1 IC50 = 7.7 nM 8.11 Inhibition of PAK1 (unknown origin) 25415869
Serine/threonine-protein kinase N1 IC50 = 7.7 nM 8.11 Inhibition of PAK1 (unknown origin) in presence of ATP by Z-LYTE enzymatic kinas... 25415869
Serine/threonine-protein kinase PAK 2 IC50 = 12.8 nM 7.89 Inhibition of recombinant human PAK2 by Z'-LYTE assay 26191365
Serine/threonine-protein kinase PAK 1 IC50 = 14.0 nM 7.85 Inhibition of PAK1 (unknown origin) using lipid substrate measured after 40 mins... 32222676
Serine/threonine-protein kinase PAK 2 IC50 = 19.0 nM 7.72 Inhibition of PAK2 (unknown origin) using lipid substrate measured after 40 mins... 32222676
Serine/threonine-protein kinase PAK 3 IC50 = 19.3 nM 7.71 Inhibition of recombinant human PAK3 by Z'-LYTE assay 26191365
Serine/threonine-protein kinase PAK 1 IC50 = 23.0 nM 7.64 Inhibition of PAK1 (unknown origin) 32738980
Serine/threonine-protein kinase PAK 3 IC50 = 23.0 nM 7.64 Inhibition of PAK3 (unknown origin) using lipid substrate measured after 40 mins... 32222676
Serine/threonine-protein kinase PAK 1 IC50 = 88.0 nM 7.06 Inhibition of PAK1 phosphorylation in human MCF10A cells 27994749
MDA-MB-231 IC50 = 4160.0 nM 5.38 Antiproliferative activity against human MDA-MB-231 cells assessed as cell growt... 32738980

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 HEK-293T 344
- 10.6019/CHEMBL4689842 U2OS 343
- 10.6019/CHEMBL4689842 Fibroblast 340
32222676 10.1016/j.ejmech.2020.112220 Serine/threonine-protein kinase PAK 1 8
25415869 10.1021/jm501613q Serine/threonine-protein kinase N1 4
25415869 10.1021/jm501613q Unchecked 4
27994749 10.1021/acsmedchemlett.6b00322 Unchecked 4
25415869 10.1021/jm501613q Cyclin-dependent kinase 5/CDK5 activator 1 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
27994749 10.1021/acsmedchemlett.6b00322 Serine/threonine-protein kinase PAK 1 2
25415869 10.1021/jm501613q Serine/threonine-protein kinase PAK 4 2
25415869 10.1021/jm501613q Tyrosine-protein kinase Lyn 2
28814374 10.1016/j.ejmech.2017.07.043 Serine/threonine-protein kinase PAK 1 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
26191365 10.1021/acsmedchemlett.5b00102 Serine/threonine-protein kinase PAK 2 1
32738980 10.1016/j.bmcl.2020.127355 Serine/threonine-protein kinase PAK 1 1
25415869 10.1021/jm501613q Mitogen-activated protein kinase 13 1
26191365 10.1021/acsmedchemlett.5b00102 Serine/threonine-protein kinase PAK 3 1
26191365 10.1021/acsmedchemlett.5b00102 Serine/threonine-protein kinase PAK 4 1
32222676 10.1016/j.ejmech.2020.112220 Serine/threonine-protein kinase PAK 3 1

Data from ChEMBL 36 via Core Engine