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Compound Detail

CHEMBL4070391

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NS(=O)(=O)c1ccc(Nc2nc(-c3cccc(-c4ccccc4)c3)c3nc[nH]c3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4070391
Phase Preclinical
Structure Type MOL
InChI Key FUGRWXRQJGJIER-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
4.08
ALogP
6
HBA
3
HBD
126.7
PSA (Ų)
0.38
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18N6O2S
MW 442.50
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.20

Activity Summary

IC50 9 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK2/Cyclin A2
CHEMBL3038469
 IC50 7.66 6.96 22.0 2
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 7.51 7.51 31.0 1
CDK2/Bovine cyclin A
CHEMBL4106153
 IC50 7.36 7.36 44.0 1
Unchecked
CHEMBL612545
 IC50 5.54 5.54 2870.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 5.37 4.72 4300.0 2
CDK9/cyclin T1
CHEMBL2111389
 IC50 5.03 4.815 9400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK2/Cyclin A2 IC50 = 22.0 nM 7.66 Inhibition of CDK2/cyclin A2 (unknown origin) using peptide substrate in presenc... 33711765
Cyclin-dependent kinase 2/cyclin E1 IC50 = 31.0 nM 7.51 Inhibition of CDK2/cyclin E (unknown origin) using peptide substrate in presence... 33711765
CDK2/Bovine cyclin A IC50 = 44.0 nM 7.36 Inhibition of human GST-tagged CDK2/bovine His-tagged Cyclin A 28005359
CDK2/Cyclin A2 IC50 = 543.0 nM 6.26 Inhibition of CDK2/cyclin A2 (unknown origin) using FAM-labeled peptide and ATP ... 33611192
Unchecked IC50 = 2870.0 nM 5.54 Inhibition of CDK3/cyclin A2 (unknown origin) using peptide substrate in presenc... 33711765
Cyclin-dependent kinase 1/cyclin B1 IC50 = 4300.0 nM 5.37 Inhibition of CDK1/cyclin B (unknown origin) using peptide substrate in presence... 33711765
CDK9/cyclin T1 IC50 = 9400.0 nM 5.03 Inhibition of CDK9/cyclin T1 (unknown origin) using peptide substrate in presenc... 33711765
CDK9/cyclin T1 IC50 = 25000.0 nM 4.6 Inhibition of recombinant human full-length C-terminal His6-tagged Cdk9/human fu... 28005359
Cyclin-dependent kinase 1/cyclin B1 IC50 = 86000.0 nM 4.07 Inhibition of recombinant human CDK1/Cyclin B expressed in baculovirus infected ... 28005359

Literature References

PubMed DOI Target Context # Activities
28005359 10.1021/acs.jmedchem.6b01254 Unchecked 2
33611192 10.1016/j.ejmech.2021.113281 Cyclin-dependent kinase 1/cyclin B1 1
33711765 10.1016/j.ejmech.2021.113309 MV4-11 1
33711765 10.1016/j.ejmech.2021.113309 K562 1
33711765 10.1016/j.ejmech.2021.113309 CDK9/cyclin T1 1
33711765 10.1016/j.ejmech.2021.113309 Cyclin-dependent kinase 4/cyclin D1 1
33711765 10.1016/j.ejmech.2021.113309 Unchecked 1
33711765 10.1016/j.ejmech.2021.113309 CDK2/Cyclin A2 1
33711765 10.1016/j.ejmech.2021.113309 Cyclin-dependent kinase 1/cyclin B1 1
33711765 10.1016/j.ejmech.2021.113309 Cyclin-dependent kinase 2/cyclin E1 1
33611192 10.1016/j.ejmech.2021.113281 A2058 1
33611192 10.1016/j.ejmech.2021.113281 CDK2/Cyclin A2 1
28005359 10.1021/acs.jmedchem.6b01254 Skut1B 1
28005359 10.1021/acs.jmedchem.6b01254 SJSA-1 1
28005359 10.1021/acs.jmedchem.6b01254 MDA-MB-231 1
28005359 10.1021/acs.jmedchem.6b01254 Calu-6 1
28005359 10.1021/acs.jmedchem.6b01254 A-375 1
28005359 10.1021/acs.jmedchem.6b01254 Cyclin-dependent kinase 7/ cyclin H 1
28005359 10.1021/acs.jmedchem.6b01254 CDK9/cyclin T1 1
28005359 10.1021/acs.jmedchem.6b01254 CDK2/Bovine cyclin A 1

Data from ChEMBL 36 via Core Engine