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Compound Detail

CHEMBL2349194

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CC[C@H](CO)Nc1nc(NCc2cc(Cl)ccc2O)c2ncn(C(C)C)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2349194
Phase Preclinical
Structure Type MOL
InChI Key VBYLRWCIAPQRFW-CQSZACIVSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

404.9
MW (Da)
3.56
ALogP
8
HBA
4
HBD
108.1
PSA (Ų)
0.45
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H25ClN6O2
MW 404.90
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.77

Activity Summary

IC50 9 meas. best 8.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 8.03 8.03 9.4 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 6.82 6.82 150.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 6.54 6.54 285.0 1
K562
CHEMBL385
 IC50 5.5 5.5 3200.0 1
CCRF-CEM
CHEMBL382
 IC50 5.43 5.43 3700.0 1
G-361
CHEMBL614036
 IC50 5.37 5.37 4300.0 1
MCF7
CHEMBL387
 IC50 5.34 5.34 4600.0 1
HOS
CHEMBL614736
 IC50 5.3 5.3 5000.0 1
HCT-116
CHEMBL394
 IC50 5.27 5.27 5400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 IC50 = 9.4 nM 8.03 Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 cells using histon... 22770608
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 150.0 nM 6.82 Inhibition of CDK5/P35 (unknown origin) using histone H1 as substrate 22770608
CDK9/cyclin T1 IC50 = 285.0 nM 6.54 Inhibition of CDK9/CyclinT1 (unknown origin) using (YSPTSPS)2KK as substrate 22770608
K562 IC50 = 3200.0 nM 5.5 Cytotoxicity against human K562 cells assessed as reduction in number of viable ... 22770608
CCRF-CEM IC50 = 3700.0 nM 5.43 Cytotoxicity against human CEM cells assessed as reduction in number of viable c... 22770608
G-361 IC50 = 4300.0 nM 5.37 Cytotoxicity against human G361 cells assessed as reduction in number of viable ... 22770608
MCF7 IC50 = 4600.0 nM 5.34 Cytotoxicity against human MCF7 cells assessed as reduction in number of viable ... 22770608
HOS IC50 = 5000.0 nM 5.3 Cytotoxicity against human HOS cells assessed as reduction in number of viable c... 22770608
HCT-116 IC50 = 5400.0 nM 5.27 Cytotoxicity against human HCT116 cells assessed as reduction in number of viabl... 22770608

Literature References

PubMed DOI Target Context # Activities
22770608 10.1016/j.ejmech.2012.06.036 Cyclin-dependent kinase 1
22770608 10.1016/j.ejmech.2012.06.036 CDK9/cyclin T1 1
22770608 10.1016/j.ejmech.2012.06.036 Cyclin-dependent kinase 5/CDK5 activator 1 1
22770608 10.1016/j.ejmech.2012.06.036 HOS 1
22770608 10.1016/j.ejmech.2012.06.036 G-361 1
22770608 10.1016/j.ejmech.2012.06.036 CCRF-CEM 1
22770608 10.1016/j.ejmech.2012.06.036 HCT-116 1
22770608 10.1016/j.ejmech.2012.06.036 MCF7 1
22770608 10.1016/j.ejmech.2012.06.036 K562 1
22770608 10.1016/j.ejmech.2012.06.036 Cyclin-dependent kinase 2/cyclin E1 1

Data from ChEMBL 36 via Core Engine