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Compound Detail

CHEMBL2347578

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

Basic Information

ChEMBL ID CHEMBL2347578
Phase Preclinical
Structure Type MOL
InChI Key MKNHQUCYYAXXMU-CQSZACIVSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
3.05
ALogP
8
HBA
4
HBD
108.1
PSA (Ų)
0.47
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 C19H25FN6O2
MW 388.45
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.85

Activity Summary

IC50 9 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 7.72 7.72 19.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 6.97 6.97 106.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 6.62 6.62 240.0 1
MCF7
CHEMBL387
 IC50 5.44 5.44 3600.0 1
CCRF-CEM
CHEMBL382
 IC50 5.41 5.41 3900.0 1
K562
CHEMBL385
 IC50 5.39 5.39 4100.0 1
HOS
CHEMBL614736
 IC50 5.35 5.35 4500.0 1
HCT-116
CHEMBL394
 IC50 5.32 5.32 4800.0 1
G-361
CHEMBL614036
 IC50 5.19 5.19 6500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 IC50 = 19.0 nM 7.72 Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 cells using histon... 22770608
CDK9/cyclin T1 IC50 = 106.0 nM 6.97 Inhibition of CDK9/CyclinT1 (unknown origin) using (YSPTSPS)2KK as substrate 22770608
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 240.0 nM 6.62 Inhibition of CDK5/P35 (unknown origin) using histone H1 as substrate 22770608
MCF7 IC50 = 3600.0 nM 5.44 Cytotoxicity against human MCF7 cells assessed as reduction in number of viable ... 22770608
CCRF-CEM IC50 = 3900.0 nM 5.41 Cytotoxicity against human CEM cells assessed as reduction in number of viable c... 22770608
K562 IC50 = 4100.0 nM 5.39 Cytotoxicity against human K562 cells assessed as reduction in number of viable ... 22770608
HOS IC50 = 4500.0 nM 5.35 Cytotoxicity against human HOS cells assessed as reduction in number of viable c... 22770608
HCT-116 IC50 = 4800.0 nM 5.32 Cytotoxicity against human HCT116 cells assessed as reduction in number of viabl... 22770608
G-361 IC50 = 6500.0 nM 5.19 Cytotoxicity against human G361 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 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