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Compound Detail

CHEMBL2347580

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CC(C)n1cnc2c(NCc3ccccc3N)nc(NCC(C)(C)O)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2347580
Phase Preclinical
Structure Type MOL
InChI Key DCHDOYXSTZNERE-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

369.5
MW (Da)
2.78
ALogP
8
HBA
4
HBD
113.9
PSA (Ų)
0.47
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 C19H27N7O
MW 369.47
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.58

Activity Summary

IC50 10 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 5/CDK5 activator 1
CHEMBL1907600
 IC50 6.13 6.13 740.0 1
Cyclin-dependent kinase 7/ cyclin H
CHEMBL2111288
 IC50 5.92 5.92 1200.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 5.91 5.91 1240.0 1
CCRF-CEM
CHEMBL382
 IC50 4.9 4.9 12600.0 1
G-361
CHEMBL614036
 IC50 4.9 4.9 12600.0 1
HCT-116
CHEMBL394
 IC50 4.89 4.89 12900.0 1
MCF7
CHEMBL387
 IC50 4.87 4.87 13500.0 1
HOS
CHEMBL614736
 IC50 4.77 4.77 16900.0 1
K562
CHEMBL385
 IC50 4.47 4.47 34000.0 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 CDK2/Cyclin E (unknown origin) expressed in Sf9 cells using histon... 22770608
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 740.0 nM 6.13 Inhibition of CDK5/P35 (unknown origin) using histone H1 as substrate 22770608
Cyclin-dependent kinase 7/ cyclin H IC50 = 1200.0 nM 5.92 Inhibition of CDK7/CyclinH/MAT1 (unknown origin) using (YSPTSPS)2KK as substrate 22770608
CDK9/cyclin T1 IC50 = 1240.0 nM 5.91 Inhibition of CDK9/CyclinT1 (unknown origin) using (YSPTSPS)2KK as substrate 22770608
G-361 IC50 = 12600.0 nM 4.9 Cytotoxicity against human G361 cells assessed as reduction in number of viable ... 22770608
CCRF-CEM IC50 = 12600.0 nM 4.9 Cytotoxicity against human CEM cells assessed as reduction in number of viable c... 22770608
HCT-116 IC50 = 12900.0 nM 4.89 Cytotoxicity against human HCT116 cells assessed as reduction in number of viabl... 22770608
MCF7 IC50 = 13500.0 nM 4.87 Cytotoxicity against human MCF7 cells assessed as reduction in number of viable ... 22770608
HOS IC50 = 16900.0 nM 4.77 Cytotoxicity against human HOS cells assessed as reduction in number of viable c... 22770608
K562 IC50 = 34000.0 nM 4.47 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