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Compound Detail

CHEMBL210963

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CCOc1nc(NC(=O)Cc2cc(OC)c(S(C)(=O)=O)cc2OC)cc(N)c1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL210963
Phase Preclinical
Structure Type MOL
InChI Key UIRLFLOVKAOFEX-UHFFFAOYSA-N
7
Targets
12
Activities
3
Assay Types
8
PK Parameters
20
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
1.54
ALogP
9
HBA
2
HBD
153.6
PSA (Ų)
0.63
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22N4O6S
MW 434.47
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.44

Activity Summary

Ki 9 meas. best 8.52
IC50 2 meas. best 7.42
EC50 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 8
CHEMBL2276
 Ki 8.52 8.51 3.0 2
Mitogen-activated protein kinase 9
CHEMBL4179
 Ki 8.2 8.2 6.3 1
c-Jun N-terminal kinase, JNK
CHEMBL2096667
 Ki 8.05 8.05 9.0 1
Mitogen-activated protein kinase 8
CHEMBL2276
 IC50 7.42 7.42 38.0 1
Mitogen-activated protein kinase 10
CHEMBL2637
 Ki 7.14 7.14 72.0 1
Mitogen-activated protein kinase 9
CHEMBL4179
 IC50 6.82 6.82 150.0 1
c-Jun N-terminal kinase, JNK
CHEMBL2096667
 EC50 5.89 5.89 1300.0 1
Serine/threonine-protein kinase D3
CHEMBL2595
 Ki 5.5 5.5 3162.3 1
Dual specificity tyrosine-phosphorylation-regulated kinase 3
CHEMBL4575
 Ki 5.3 5.3 5011.9 1
Mitogen-activated protein kinase 1
CHEMBL4040
 Ki 5.24 5.22 5800.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 3500.0 ng.hr.mL-1 Rattus norvegicus
AUC 1100.0 ng.hr.mL-1 Rattus norvegicus
CL 25.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 1360.0 nM Rattus norvegicus
F 31.0 % Rattus norvegicus
T1/2 2.0 hr Rattus norvegicus
T1/2 1.5 hr Rattus norvegicus
Tmax 0.5 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 = 3.0 nM 8.52 Inhibition of JNK1-mediated ATF2 phosphorylation 16759099
Mitogen-activated protein kinase 8 Ki = 3.162 nM 8.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase 9 Ki = 6.31 nM 8.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
c-Jun N-terminal kinase, JNK Ki = 9.0 nM 8.05 Inhibition of cJun phosphorylation in HepG2 cell line 16759099
Mitogen-activated protein kinase 8 IC50 = 38.0 nM 7.42 Inhibition of JNK1-mediated ATF2 phosphorylation 16759099
Mitogen-activated protein kinase 10 Ki = 72.0 nM 7.14 Inhibition of JNK3-mediated ATF2 phosphorylation 16759099
Mitogen-activated protein kinase 9 IC50 = 150.0 nM 6.82 Inhibition of JNK2-mediated ATF2 phosphorylation 16759099
c-Jun N-terminal kinase, JNK EC50 = 1300.0 nM 5.89 Inhibition of cJun phosphorylation in HepG2 cell line 16759099
Serine/threonine-protein kinase D3 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity tyrosine-phosphorylation-regulated kinase 3 Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase 1 Ki = 5800.0 nM 5.24 Inhibition of ERK2 16759099
Mitogen-activated protein kinase 1 Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Literature References

PubMed DOI Target Context # Activities
16759099 10.1021/jm060199b Rattus norvegicus 10
16759099 10.1021/jm060199b c-Jun N-terminal kinase, JNK 2
16759099 10.1021/jm060199b Mitogen-activated protein kinase 8 2
16759099 10.1021/jm060199b Aurora kinase B 1
16759099 10.1021/jm060199b Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
16759099 10.1021/jm060199b Casein kinase I isoform delta 1
16759099 10.1021/jm060199b Casein kinase II 1
16759099 10.1021/jm060199b Serine/threonine-protein kinase Chk2 1
16759099 10.1021/jm060199b Cyclin-dependent kinase 5 1
16759099 10.1021/jm060199b Cyclin-dependent kinase 2 1
16759099 10.1021/jm060199b Activated CDC42 kinase 1 1
16759099 10.1021/jm060199b Cyclin-dependent kinase 1 1
16759099 10.1021/jm060199b Tyrosine-protein kinase Blk 1
16759099 10.1021/jm060199b Aurora kinase A 1
16759099 10.1021/jm060199b Tyrosine-protein kinase ABL1 1
16759099 10.1021/jm060199b AMP-activated protein kinase, AMPK 1
16759099 10.1021/jm060199b RAC-gamma serine/threonine-protein kinase 1
16759099 10.1021/jm060199b RAC-beta serine/threonine-protein kinase 1
16759099 10.1021/jm060199b MAP/microtubule affinity-regulating kinase 3 1
16759099 10.1021/jm060199b RAC-alpha serine/threonine-protein kinase 1

Data from ChEMBL 36 via Core Engine