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Compound Detail

CHEMBL5639098

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CC(C)(C)n1cc(-c2ccnc(NCCCNS(=O)(=O)c3ccc(Cl)cc3)c2)c(-c2cccc(O)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5639098
Phase Preclinical
Structure Type MOL
InChI Key VXRAPLARWWCYCY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

540.1
MW (Da)
5.51
ALogP
7
HBA
3
HBD
109.1
PSA (Ų)
0.24
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30ClN5O3S
MW 540.09
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.10

Activity Summary

IC50 1 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 8
CHEMBL2276
 IC50 7.36 7.36 43.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 8 IC50 = 43.8 nM 7.36 Inhibition of human JNK1 in presence of ATP 37776574

Literature References

PubMed DOI Target Context # Activities
37776574 10.1016/j.ejmech.2023.115779 K562 21
37776574 10.1016/j.ejmech.2023.115779 ADMET 3
37776574 10.1016/j.ejmech.2023.115779 Mitogen-activated protein kinase 8 2
37776574 10.1016/j.ejmech.2023.115779 NCI-H23 1
37776574 10.1016/j.ejmech.2023.115779 HT-29 1
37776574 10.1016/j.ejmech.2023.115779 HCT-15 1
37776574 10.1016/j.ejmech.2023.115779 Mitogen-activated protein kinase 10 1
37776574 10.1016/j.ejmech.2023.115779 HCC 2998 1
37776574 10.1016/j.ejmech.2023.115779 COLO 205 1
37776574 10.1016/j.ejmech.2023.115779 NCI-H522 1
37776574 10.1016/j.ejmech.2023.115779 NCI-H460 1
37776574 10.1016/j.ejmech.2023.115779 NCI-H322M 1
37776574 10.1016/j.ejmech.2023.115779 NCI-H226 1
37776574 10.1016/j.ejmech.2023.115779 HOP-92 1
37776574 10.1016/j.ejmech.2023.115779 HOP-62 1
37776574 10.1016/j.ejmech.2023.115779 EKVX 1
37776574 10.1016/j.ejmech.2023.115779 A549 1
37776574 10.1016/j.ejmech.2023.115779 SR 1
37776574 10.1016/j.ejmech.2023.115779 MOLT-4 1
37776574 10.1016/j.ejmech.2023.115779 HL-60(TB) 1

Data from ChEMBL 36 via Core Engine