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Compound Detail

CHEMBL2402947

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NC1CCC(Nc2nc(NCc3cc(Cl)ccc3O)c3ncn(C4CCCC4)c3n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2402947
Phase Preclinical
Structure Type MOL
InChI Key NTFUBXCARKXYCA-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

456.0
MW (Da)
4.59
ALogP
8
HBA
4
HBD
113.9
PSA (Ų)
0.43
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 C23H30ClN7O
MW 455.99
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.85

Activity Summary

IC50 8 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 8.1 8.1 8.0 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 7.64 7.64 23.0 1
HCT-116
CHEMBL394
 IC50 6.46 6.46 350.0 1
G-361
CHEMBL614036
 IC50 6.41 6.41 390.0 1
MCF7
CHEMBL387
 IC50 6.37 6.37 430.0 1
HOS
CHEMBL614736
 IC50 6.31 6.31 490.0 1
K562
CHEMBL385
 IC50 6.16 6.16 690.0 1
HeLa
CHEMBL399
 IC50 6.12 6.12 750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 IC50 = 8.0 nM 8.1 Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected ... 23829517
Cyclin-dependent kinase 1 IC50 = 23.0 nM 7.64 Inhibition of human recombinant CDK1 23829517
HCT-116 IC50 = 350.0 nM 6.46 Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h... 23829517
G-361 IC50 = 390.0 nM 6.41 Cytotoxicity against human G361 cells assessed as growth inhibition after 72 hrs... 23829517
MCF7 IC50 = 430.0 nM 6.37 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 23829517
HOS IC50 = 490.0 nM 6.31 Cytotoxicity against human HOS cells assessed as growth inhibition after 72 hrs ... 23829517
K562 IC50 = 690.0 nM 6.16 Cytotoxicity against human K562 cells assessed as growth inhibition after 72 hrs... 23829517
HeLa IC50 = 750.0 nM 6.12 Cytotoxicity against human HeLa 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