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Compound Detail

CHEMBL4778645

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O=C(Nc1cnn(-c2csc(C(=O)NC3COC3)c2)c1)Nc1c(F)cccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4778645
Phase Preclinical
Structure Type MOL
InChI Key ANCCTLHKRLRSAF-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
2
PK Parameters
15
Publications
0
Known Names

Molecular Properties

435.9
MW (Da)
3.50
ALogP
6
HBA
3
HBD
97.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15ClFN5O3S
MW 435.87
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -2.34

Activity Summary

IC50 6 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 10
CHEMBL2637
 IC50 7.48 6.59 33.0 2
Mitogen-activated protein kinase 9
CHEMBL4179
 IC50 7.48 6.59 33.0 2
Mitogen-activated protein kinase 8
CHEMBL2276
 IC50 5.31 5.31 4900.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.667 hr Homo sapiens
T1/2 1.2 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 10 IC50 = 33.0 nM 7.48 Inhibition of JNK3alpha1 (unknown origin) using ATF2 as substrate after 22 mins ... 33488960
Mitogen-activated protein kinase 9 IC50 = 33.0 nM 7.48 Inhibition of JNK2 (unknown origin) by discoverX kinomescan assay 37722288
Mitogen-activated protein kinase 9 IC50 = 2000.0 nM 5.7 Inhibition of JNK2 (unknown origin) using ATF2 as substrate after 22 mins in pre... 33488960
Mitogen-activated protein kinase 10 IC50 = 2000.0 nM 5.7 Inhibition of JNK3 (unknown origin) expressed in Escherichia coli BL21 (DE3) cel... 37722288
Mitogen-activated protein kinase 8 IC50 = 4900.0 nM 5.31 Inhibition of JNK1 (unknown origin) using ATF2 as substrate after 22 mins in pre... 33488960
Mitogen-activated protein kinase 8 IC50 = 4900.0 nM 5.31 Inhibition of JNK1 (unknown origin) using ATF2 as substrate after 1 hr by Lantha... 37722288

Literature References

PubMed DOI Target Context # Activities
33488960 10.1021/acsmedchemlett.0c00533 ADMET 2
33488960 10.1021/acsmedchemlett.0c00533 Mitogen-activated protein kinase 10 2
33488960 10.1021/acsmedchemlett.0c00533 Unchecked 2
33488960 10.1021/acsmedchemlett.0c00533 SH-SY5Y 1
33488960 10.1021/acsmedchemlett.0c00533 Cytochrome P450 3A4 1
33488960 10.1021/acsmedchemlett.0c00533 Cytochrome P450 2D6 1
33488960 10.1021/acsmedchemlett.0c00533 Cytochrome P450 2C9 1
33488960 10.1021/acsmedchemlett.0c00533 Cytochrome P450 1A2 1
33488960 10.1021/acsmedchemlett.0c00533 Mitogen-activated protein kinase 14 1
33488960 10.1021/acsmedchemlett.0c00533 Mitogen-activated protein kinase 9 1
33488960 10.1021/acsmedchemlett.0c00533 Mitogen-activated protein kinase 8 1
37722288 10.1016/j.ejmech.2023.115817 Unchecked 1
37722288 10.1016/j.ejmech.2023.115817 Mitogen-activated protein kinase 8 1
37722288 10.1016/j.ejmech.2023.115817 Mitogen-activated protein kinase 10 1
37722288 10.1016/j.ejmech.2023.115817 Mitogen-activated protein kinase 9 1

Data from ChEMBL 36 via Core Engine