Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2403091

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Nc1ccccc1-c1ccc(CNc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2403091
Phase Preclinical
Structure Type MOL
InChI Key BFKCEYQZBNQEGT-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

497.6
MW (Da)
4.88
ALogP
9
HBA
4
HBD
132.6
PSA (Ų)
0.27
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H35N9
MW 497.65
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.88

Activity Summary

IC50 8 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 8.0 8.0 10.0 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 7.0 7.0 100.0 1
MCF7
CHEMBL387
 IC50 6.93 6.93 117.0 1
K562
CHEMBL385
 IC50 6.7 6.7 200.0 1
HOS
CHEMBL614736
 IC50 6.4 6.4 398.0 1
HeLa
CHEMBL399
 IC50 6.27 6.27 535.0 1
HCT-116
CHEMBL394
 IC50 6.2 6.2 635.0 1
G-361
CHEMBL614036
 IC50 6.14 6.14 730.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 IC50 = 10.0 nM 8.0 Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected ... 23829517
Cyclin-dependent kinase 1 IC50 = 100.0 nM 7.0 Inhibition of human recombinant CDK1 23829517
MCF7 IC50 = 117.0 nM 6.93 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 23829517
K562 IC50 = 200.0 nM 6.7 Cytotoxicity against human K562 cells assessed as growth inhibition after 72 hrs... 23829517
HOS IC50 = 398.0 nM 6.4 Cytotoxicity against human HOS cells assessed as growth inhibition after 72 hrs ... 23829517
HeLa IC50 = 535.0 nM 6.27 Cytotoxicity against human HeLa cells assessed as growth inhibition after 72 hrs... 23829517
HCT-116 IC50 = 635.0 nM 6.2 Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h... 23829517
G-361 IC50 = 730.0 nM 6.14 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