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Compound Detail

CHEMBL2402953

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Nc1ccccc1-c1ccc(CNc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2402953
Phase Preclinical
Structure Type MOL
InChI Key MTRJBUWLBZZPJJ-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

496.7
MW (Da)
5.48
ALogP
8
HBA
4
HBD
119.7
PSA (Ų)
0.25
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 C29H36N8
MW 496.66
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.72

Activity Summary

IC50 8 meas. best 7.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 7.69 7.69 20.5 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 6.82 6.82 152.0 1
HCT-116
CHEMBL394
 IC50 6.03 6.03 930.0 1
MCF7
CHEMBL387
 IC50 6.01 6.01 977.0 1
HeLa
CHEMBL399
 IC50 5.99 5.99 1013.0 1
K562
CHEMBL385
 IC50 5.96 5.96 1107.0 1
HOS
CHEMBL614736
 IC50 5.73 5.73 1881.0 1
G-361
CHEMBL614036
 IC50 5.38 5.38 4120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 IC50 = 20.5 nM 7.69 Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected ... 23829517
Cyclin-dependent kinase 1 IC50 = 152.0 nM 6.82 Inhibition of human recombinant CDK1 23829517
HCT-116 IC50 = 930.0 nM 6.03 Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h... 23829517
MCF7 IC50 = 977.0 nM 6.01 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 23829517
HeLa IC50 = 1013.0 nM 5.99 Cytotoxicity against human HeLa cells assessed as growth inhibition after 72 hrs... 23829517
K562 IC50 = 1107.0 nM 5.96 Cytotoxicity against human K562 cells assessed as growth inhibition after 72 hrs... 23829517
HOS IC50 = 1881.0 nM 5.73 Cytotoxicity against human HOS cells assessed as growth inhibition after 72 hrs ... 23829517
G-361 IC50 = 4120.0 nM 5.38 Cytotoxicity against human G361 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