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Compound Detail

CHEMBL411426

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CC(C)c1cccc2c1/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL411426
Phase Preclinical
Structure Type MOL
InChI Key JPHSILBVVGFZAR-UHFFFAOYSA-N
10
Targets
13
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
2.23
ALogP
5
HBA
3
HBD
113.7
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18N4O3S
MW 358.42
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.15

Activity Summary

IC50 13 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2
CHEMBL301
 IC50 8.6 8.6 2.5 3
CDK2/Cyclin A2
CHEMBL3038469
 IC50 8.6 8.6 2.5 1
CDK1/Cyclin A
CHEMBL3038467
 IC50 7.43 7.43 37.0 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 7.43 7.43 37.0 2
RKO
CHEMBL614879
 IC50 5.85 5.85 1400.0 1
Unchecked
CHEMBL612545
 IC50 5.75 5.75 1800.0 1
MDA-MB-468
CHEMBL614335
 IC50 5.36 5.36 4400.0 1
SW-620
CHEMBL612262
 IC50 5.32 5.32 4800.0 1
HFF
CHEMBL614071
 IC50 5.23 5.23 5900.0 1
HT-29
CHEMBL384
 IC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2 IC50 = 2.5 nM 8.6 Evaluated for inhibition of human cyclin dependent kinase 2 15115396
Cyclin-dependent kinase 2 IC50 = 2.5 nM 8.6 Inhibitory activity against human cyclin-dependent kinase 2 (CDK2) 11728181
Cyclin-dependent kinase 2 IC50 = 2.5 nM 8.6 Inhibition of CDK2 18271520
CDK2/Cyclin A2 IC50 = 2.5 nM 8.6 Inhibition of human CDK2/cyclinA expressed in Baculovirus infected T.ni cells us... 27391135
Cyclin-dependent kinase 1 IC50 = 37.0 nM 7.43 Inhibitory activity against human cyclin-dependent kinase 1 (CDK1) 11728181
Cyclin-dependent kinase 1 IC50 = 37.0 nM 7.43 Inhibition of CDK1 18271520
CDK1/Cyclin A IC50 = 37.0 nM 7.43 Inhibition of human CDK1/cyclinA expressed in Baculovirus infected Sf9 cells usi... 27391135
RKO IC50 = 1400.0 nM 5.85 Inhibition of RKO tumor cell proliferation 11728181
Unchecked IC50 = 1800.0 nM 5.75 Inhibition of progression of cells from G1 into S-phase by BrdU incorporation as... 11728181
MDA-MB-468 IC50 = 4400.0 nM 5.36 Inhibition of MDA-MB468 tumor cell proliferation 11728181
SW-620 IC50 = 4800.0 nM 5.32 Inhibition of SW620 tumor cell proliferation 11728181
HFF IC50 = 5900.0 nM 5.23 Inhibition of human foreskin fibroblasts (HFF) proliferation 11728181
HT-29 IC50 = 14000.0 nM 4.85 Inhibition of HT-29 tumor cell proliferation 11728181

Literature References

PubMed DOI Target Context # Activities
15115396 10.1021/jm0304358 Cyclin-dependent kinase 2 1
11728181 10.1021/jm010117d Cyclin-dependent kinase 1 1
11728181 10.1021/jm010117d Cyclin-dependent kinase 2 1
11728181 10.1021/jm010117d Unchecked 1
11728181 10.1021/jm010117d HFF 1
11728181 10.1021/jm010117d HT-29 1
11728181 10.1021/jm010117d MDA-MB-468 1
11728181 10.1021/jm010117d RKO 1
11728181 10.1021/jm010117d SW-620 1
18271520 10.1021/jm070654j Cyclin-dependent kinase 2 1
18271520 10.1021/jm070654j Cyclin-dependent kinase 1 1
27391135 10.1016/j.ejmech.2016.06.034 CDK1/Cyclin A 1
27391135 10.1016/j.ejmech.2016.06.034 CDK2/Cyclin A2 1

Data from ChEMBL 36 via Core Engine