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Compound Detail

CHEMBL2403088

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NC1CCC(Nc2nc(NCc3ccc(-n4cccn4)cc3)c3ncn(C4CCCC4)c3n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2403088
Phase Preclinical
Structure Type MOL
InChI Key GGQBPDVGMBFDRL-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

471.6
MW (Da)
4.42
ALogP
9
HBA
3
HBD
111.5
PSA (Ų)
0.37
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H33N9
MW 471.61
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.51

Activity Summary

IC50 8 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 7.92 7.92 12.0 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 7.24 7.24 58.0 1
HOS
CHEMBL614736
 IC50 6.99 6.99 103.0 1
K562
CHEMBL385
 IC50 6.92 6.92 119.0 1
MCF7
CHEMBL387
 IC50 6.86 6.86 139.0 1
HeLa
CHEMBL399
 IC50 6.77 6.77 170.0 1
G-361
CHEMBL614036
 IC50 6.66 6.66 220.0 1
HCT-116
CHEMBL394
 IC50 6.5 6.5 320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 IC50 = 12.0 nM 7.92 Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected ... 23829517
Cyclin-dependent kinase 1 IC50 = 58.0 nM 7.24 Inhibition of human recombinant CDK1 23829517
HOS IC50 = 103.0 nM 6.99 Cytotoxicity against human HOS cells assessed as growth inhibition after 72 hrs ... 23829517
K562 IC50 = 119.0 nM 6.92 Cytotoxicity against human K562 cells assessed as growth inhibition after 72 hrs... 23829517
MCF7 IC50 = 139.0 nM 6.86 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 23829517
HeLa IC50 = 170.0 nM 6.77 Cytotoxicity against human HeLa cells assessed as growth inhibition after 72 hrs... 23829517
G-361 IC50 = 220.0 nM 6.66 Cytotoxicity against human G361 cells assessed as growth inhibition after 72 hrs... 23829517
HCT-116 IC50 = 320.0 nM 6.5 Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h... 23829517

Literature References

PubMed DOI Target Context # Activities
23829517 10.1021/jm4006884 G-361 9
23829517 10.1021/jm4006884 Cyclin-dependent kinase 9 1
23829517 10.1021/jm4006884 CDK2/CDK4 1
23829517 10.1021/jm4006884 HeLa 1
23829517 10.1021/jm4006884 HCT-116 1
23829517 10.1021/jm4006884 HOS 1
23829517 10.1021/jm4006884 MCF7 1
23829517 10.1021/jm4006884 K562 1
23829517 10.1021/jm4006884 Cyclin-dependent kinase 2/cyclin E1 1
23829517 10.1021/jm4006884 Cyclin-dependent kinase 1 1

Data from ChEMBL 36 via Core Engine