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Compound Detail

CHEMBL377383

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CCOc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL377383
Phase Preclinical
Structure Type MOL
InChI Key ZVDDPXIWKBBCQE-UHFFFAOYSA-N
7
Targets
14
Activities
2
Assay Types
5
PK Parameters
20
Publications
0
Known Names

Molecular Properties

383.9
MW (Da)
2.05
ALogP
6
HBA
2
HBD
111.4
PSA (Ų)
0.79
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18ClN3O4S
MW 383.86
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.43

Activity Summary

Ki 8 meas. best 8.42
IC50 6 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 8
CHEMBL2276
 Ki 8.42 8.41 3.8 2
Mitogen-activated protein kinase 9
CHEMBL4179
 Ki 8.0 8.0 10.0 1
Mitogen-activated protein kinase 8
CHEMBL2276
 IC50 7.62 7.62 24.0 2
Mitogen-activated protein kinase 9
CHEMBL4179
 IC50 7.13 7.13 74.0 2
Mitogen-activated protein kinase 10
CHEMBL2637
 IC50 6.92 6.92 120.0 1
c-Jun N-terminal kinase, JNK
CHEMBL2096667
 IC50 6.32 6.32 480.0 1
Mitogen-activated protein kinase 1
CHEMBL4040
 Ki 5.5 5.485 3162.3 2
Serine/threonine-protein kinase D2
CHEMBL4900
 Ki 5.3 5.29 5011.9 2
Serine/threonine-protein kinase D3
CHEMBL2595
 Ki 5.1 5.1 7943.3 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 15400.0 ng.hr.mL-1 Rattus norvegicus
Cmax 4637.11 nM Rattus norvegicus
F 124.0 % Rattus norvegicus
T1/2 5.1 hr Rattus norvegicus
T1/2 1.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 8 Ki = 3.8 nM 8.42 Inhibition of JNK1 16854050
Mitogen-activated protein kinase 8 Ki = 3.981 nM 8.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase 9 Ki = 10.0 nM 8.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase 8 IC50 = 24.0 nM 7.62 Inhibition of JNK1 16854050
Mitogen-activated protein kinase 8 IC50 = 24.0 nM 7.62 Inhibition of JNK1 17055723
Mitogen-activated protein kinase 9 IC50 = 74.0 nM 7.13 Inhibition of JNK2 16854050
Mitogen-activated protein kinase 9 IC50 = 74.0 nM 7.13 Inhibition of JNK2 17055723
Mitogen-activated protein kinase 10 IC50 = 120.0 nM 6.92 Inhibition of JNK3 16854050
c-Jun N-terminal kinase, JNK IC50 = 480.0 nM 6.32 Inhibition of cJun phosphorylation in HepG2 cells 16854050
Mitogen-activated protein kinase 1 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase 1 Ki = 3400.0 nM 5.47 Inhibition of ERK2 16854050
Serine/threonine-protein kinase D2 Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase D2 Ki = 5200.0 nM 5.28 Inhibition of Pkd2 16854050
Serine/threonine-protein kinase D3 Ki = 7943.28 nM 5.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Literature References

PubMed DOI Target Context # Activities
17055723 10.1016/j.bmcl.2006.10.013 Rattus norvegicus 5
16854050 10.1021/jm060465l Rattus norvegicus 4
16854050 10.1021/jm060465l Unchecked 2
16854050 10.1021/jm060465l Mitogen-activated protein kinase 8 2
16854050 10.1021/jm060465l Rho-associated protein kinase 2 1
16854050 10.1021/jm060465l Protein kinase C delta type 1
16854050 10.1021/jm060465l Protein kinase C gamma type 1
16854050 10.1021/jm060465l Serine/threonine-protein kinase D2 1
16854050 10.1021/jm060465l Serine/threonine-protein kinase PLK1 1
16854050 10.1021/jm060465l Serine/threonine-protein kinase PLK3 1
16854050 10.1021/jm060465l Serine/threonine-protein kinase PLK4 1
16854050 10.1021/jm060465l Rho-associated protein kinase 1 1
17055723 10.1016/j.bmcl.2006.10.013 Mitogen-activated protein kinase 9 1
16854050 10.1021/jm060465l Serine/threonine-protein kinase Sgk1 1
16854050 10.1021/jm060465l Proto-oncogene tyrosine-protein kinase Src 1
16854050 10.1021/jm060465l High affinity nerve growth factor receptor 1
16854050 10.1021/jm060465l BDNF/NT-3 growth factors receptor 1
16854050 10.1021/jm060465l Non-receptor tyrosine-protein kinase TYK2 1
16854050 10.1021/jm060465l Death-associated protein kinase 3 1
16854050 10.1021/jm060465l Serine/threonine-protein kinase Chk2 1

Data from ChEMBL 36 via Core Engine