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Compound Detail

CHEMBL2403092

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COc1ccccc1-c1ccc(CNc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2403092
Phase Preclinical
Structure Type MOL
InChI Key KNVALAXZMVAWCG-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

512.7
MW (Da)
5.31
ALogP
9
HBA
3
HBD
115.8
PSA (Ų)
0.29
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H36N8O
MW 512.66
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.90

Activity Summary

IC50 8 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 7.47 7.47 34.0 1
HeLa
CHEMBL399
 IC50 7.41 7.41 39.0 1
K562
CHEMBL385
 IC50 7.18 7.18 66.0 1
MCF7
CHEMBL387
 IC50 7.09 7.09 82.0 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 6.93 6.93 118.0 1
HOS
CHEMBL614736
 IC50 6.91 6.91 122.0 1
G-361
CHEMBL614036
 IC50 6.85 6.85 140.0 1
HCT-116
CHEMBL394
 IC50 6.75 6.75 177.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 IC50 = 34.0 nM 7.47 Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected ... 23829517
HeLa IC50 = 39.0 nM 7.41 Cytotoxicity against human HeLa cells assessed as growth inhibition after 72 hrs... 23829517
K562 IC50 = 66.0 nM 7.18 Cytotoxicity against human K562 cells assessed as growth inhibition after 72 hrs... 23829517
MCF7 IC50 = 82.0 nM 7.09 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 23829517
Cyclin-dependent kinase 1 IC50 = 118.0 nM 6.93 Inhibition of human recombinant CDK1 23829517
HOS IC50 = 122.0 nM 6.91 Cytotoxicity against human HOS cells assessed as growth inhibition after 72 hrs ... 23829517
G-361 IC50 = 140.0 nM 6.85 Cytotoxicity against human G361 cells assessed as growth inhibition after 72 hrs... 23829517
HCT-116 IC50 = 177.0 nM 6.75 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