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Compound Detail

CHEMBL2402948

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Nc1ccccc1CNc1nc(NC2CCC(N)CC2)nc2c1ncn2C1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2402948
Phase Preclinical
Structure Type MOL
InChI Key AARWBLSNYKXRJZ-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

420.6
MW (Da)
3.82
ALogP
8
HBA
4
HBD
119.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H32N8
MW 420.57
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.76

Activity Summary

IC50 8 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 7.75 7.75 18.0 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 7.03 7.03 93.0 1
HeLa
CHEMBL399
 IC50 5.99 5.99 1030.0 1
HOS
CHEMBL614736
 IC50 5.69 5.69 2030.0 1
G-361
CHEMBL614036
 IC50 5.68 5.68 2070.0 1
HCT-116
CHEMBL394
 IC50 5.64 5.64 2300.0 1
MCF7
CHEMBL387
 IC50 5.63 5.63 2330.0 1
K562
CHEMBL385
 IC50 5.39 5.39 4040.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 IC50 = 18.0 nM 7.75 Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected ... 23829517
Cyclin-dependent kinase 1 IC50 = 93.0 nM 7.03 Inhibition of human recombinant CDK1 23829517
HeLa IC50 = 1030.0 nM 5.99 Cytotoxicity against human HeLa cells assessed as growth inhibition after 72 hrs... 23829517
HOS IC50 = 2030.0 nM 5.69 Cytotoxicity against human HOS cells assessed as growth inhibition after 72 hrs ... 23829517
G-361 IC50 = 2070.0 nM 5.68 Cytotoxicity against human G361 cells assessed as growth inhibition after 72 hrs... 23829517
HCT-116 IC50 = 2300.0 nM 5.64 Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h... 23829517
MCF7 IC50 = 2330.0 nM 5.63 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 23829517
K562 IC50 = 4040.0 nM 5.39 Cytotoxicity against human K562 cells assessed as growth inhibition after 72 hrs... 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