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

CHEMBL2347577

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

Basic Information

ChEMBL ID CHEMBL2347577
Phase Preclinical
Structure Type MOL
InChI Key IJWWOTCVYMBYJL-WPZCJLIBSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

402.5
MW (Da)
3.44
ALogP
8
HBA
4
HBD
108.1
PSA (Ų)
0.46
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 C20H27FN6O2
MW 402.47
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.79

Activity Summary

IC50 10 meas. best 7.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 7.93 7.93 11.8 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 7.17 7.17 67.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 7.0 7.0 100.0 1
Cyclin-dependent kinase 7/ cyclin H
CHEMBL2111288
 IC50 6.75 6.75 180.0 1
CCRF-CEM
CHEMBL382
 IC50 5.8 5.8 1600.0 1
MCF7
CHEMBL387
 IC50 5.75 5.75 1800.0 1
HCT-116
CHEMBL394
 IC50 5.75 5.75 1800.0 1
G-361
CHEMBL614036
 IC50 5.72 5.72 1900.0 1
HOS
CHEMBL614736
 IC50 5.62 5.62 2400.0 1
K562
CHEMBL385
 IC50 5.54 5.54 2900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 IC50 = 11.8 nM 7.93 Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 cells using histon... 22770608
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 67.0 nM 7.17 Inhibition of CDK5/P35 (unknown origin) using histone H1 as substrate 22770608
CDK9/cyclin T1 IC50 = 100.0 nM 7.0 Inhibition of CDK9/CyclinT1 (unknown origin) using (YSPTSPS)2KK as substrate 22770608
Cyclin-dependent kinase 7/ cyclin H IC50 = 180.0 nM 6.75 Inhibition of CDK7/CyclinH/MAT1 (unknown origin) using (YSPTSPS)2KK as substrate 22770608
CCRF-CEM IC50 = 1600.0 nM 5.8 Cytotoxicity against human CEM cells assessed as reduction in number of viable c... 22770608
HCT-116 IC50 = 1800.0 nM 5.75 Cytotoxicity against human HCT116 cells assessed as reduction in number of viabl... 22770608
MCF7 IC50 = 1800.0 nM 5.75 Cytotoxicity against human MCF7 cells assessed as reduction in number of viable ... 22770608
G-361 IC50 = 1900.0 nM 5.72 Cytotoxicity against human G361 cells assessed as reduction in number of viable ... 22770608
HOS IC50 = 2400.0 nM 5.62 Cytotoxicity against human HOS cells assessed as reduction in number of viable c... 22770608
K562 IC50 = 2900.0 nM 5.54 Cytotoxicity against human K562 cells assessed as reduction in number of viable ... 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 7/ cyclin H 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