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Compound Detail

CHEMBL2403086

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NC1CCC(Nc2nc(NCc3ccc(-c4cccs4)cc3)c3ncn(C4CCCC4)c3n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2403086
Phase Preclinical
Structure Type MOL
InChI Key NCKODOSTJWTTSD-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

487.7
MW (Da)
5.96
ALogP
8
HBA
3
HBD
93.7
PSA (Ų)
0.30
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 C27H33N7S
MW 487.68
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.16

Activity Summary

IC50 8 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 7.7 7.7 20.0 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 6.92 6.92 119.0 1
HOS
CHEMBL614736
 IC50 6.61 6.61 247.0 1
MCF7
CHEMBL387
 IC50 6.54 6.54 290.0 1
K562
CHEMBL385
 IC50 6.51 6.51 307.0 1
HeLa
CHEMBL399
 IC50 6.45 6.45 358.0 1
HCT-116
CHEMBL394
 IC50 6.23 6.23 592.0 1
G-361
CHEMBL614036
 IC50 6.18 6.18 655.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 IC50 = 20.0 nM 7.7 Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected ... 23829517
Cyclin-dependent kinase 1 IC50 = 119.0 nM 6.92 Inhibition of human recombinant CDK1 23829517
HOS IC50 = 247.0 nM 6.61 Cytotoxicity against human HOS cells assessed as growth inhibition after 72 hrs ... 23829517
MCF7 IC50 = 290.0 nM 6.54 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 23829517
K562 IC50 = 307.0 nM 6.51 Cytotoxicity against human K562 cells assessed as growth inhibition after 72 hrs... 23829517
HeLa IC50 = 358.0 nM 6.45 Cytotoxicity against human HeLa cells assessed as growth inhibition after 72 hrs... 23829517
HCT-116 IC50 = 592.0 nM 6.23 Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h... 23829517
G-361 IC50 = 655.0 nM 6.18 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