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Compound Detail

CHEMBL2402945

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NC1CCC(Nc2nc(NCc3ccc(-c4ccccc4O)cc3)c3ncn(C4CCCC4)c3n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2402945
Phase Preclinical
Structure Type MOL
InChI Key YCMCSYRQSBAWIX-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

497.6
MW (Da)
5.61
ALogP
8
HBA
4
HBD
113.9
PSA (Ų)
0.26
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H35N7O
MW 497.65
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.54

Activity Summary

IC50 8 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 7.17 7.17 68.0 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 6.11 6.11 777.0 1
HOS
CHEMBL614736
 IC50 5.94 5.94 1160.0 1
K562
CHEMBL385
 IC50 5.58 5.58 2610.0 1
MCF7
CHEMBL387
 IC50 5.54 5.54 2910.0 1
HeLa
CHEMBL399
 IC50 5.38 5.38 4177.0 1
G-361
CHEMBL614036
 IC50 5.38 5.38 4150.0 1
HCT-116
CHEMBL394
 IC50 5.36 5.36 4350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 IC50 = 68.0 nM 7.17 Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected ... 23829517
Cyclin-dependent kinase 1 IC50 = 777.0 nM 6.11 Inhibition of human recombinant CDK1 23829517
HOS IC50 = 1160.0 nM 5.94 Cytotoxicity against human HOS cells assessed as growth inhibition after 72 hrs ... 23829517
K562 IC50 = 2610.0 nM 5.58 Cytotoxicity against human K562 cells assessed as growth inhibition after 72 hrs... 23829517
MCF7 IC50 = 2910.0 nM 5.54 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 23829517
HeLa IC50 = 4177.0 nM 5.38 Cytotoxicity against human HeLa cells assessed as growth inhibition after 72 hrs... 23829517
G-361 IC50 = 4150.0 nM 5.38 Cytotoxicity against human G361 cells assessed as growth inhibition after 72 hrs... 23829517
HCT-116 IC50 = 4350.0 nM 5.36 Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h... 23829517

Literature References

PubMed DOI Target Context # Activities
23829517 10.1021/jm4006884 HeLa 1
23829517 10.1021/jm4006884 HCT-116 1
23829517 10.1021/jm4006884 HOS 1
23829517 10.1021/jm4006884 G-361 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