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Compound Detail

CHEMBL2347582

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CC(C)[C@H](Nc1nc(NCc2ccccc2N)c2ncn(C(C)C)c2n1)C(C)(C)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2347582
Phase Preclinical
Structure Type MOL
InChI Key PKDDEKWAXOEWTM-SFHVURJKSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

411.6
MW (Da)
3.81
ALogP
8
HBA
4
HBD
113.9
PSA (Ų)
0.42
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 C22H33N7O
MW 411.55
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.48

Activity Summary

IC50 10 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 7.16 7.16 70.0 1
Cyclin-dependent kinase 7/ cyclin H
CHEMBL2111288
 IC50 6.54 6.54 290.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 6.17 6.17 675.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 6.07 6.07 845.0 1
HCT-116
CHEMBL394
 IC50 4.93 4.93 11800.0 1
MCF7
CHEMBL387
 IC50 4.89 4.89 12800.0 1
CCRF-CEM
CHEMBL382
 IC50 4.88 4.88 13100.0 1
G-361
CHEMBL614036
 IC50 4.73 4.73 18700.0 1
K562
CHEMBL385
 IC50 4.4 4.4 39800.0 1
HOS
CHEMBL614736
 IC50 4.37 4.37 42700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 IC50 = 70.0 nM 7.16 Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 cells using histon... 22770608
Cyclin-dependent kinase 7/ cyclin H IC50 = 290.0 nM 6.54 Inhibition of CDK7/CyclinH/MAT1 (unknown origin) using (YSPTSPS)2KK as substrate 22770608
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 675.0 nM 6.17 Inhibition of CDK5/P35 (unknown origin) using histone H1 as substrate 22770608
CDK9/cyclin T1 IC50 = 845.0 nM 6.07 Inhibition of CDK9/CyclinT1 (unknown origin) using (YSPTSPS)2KK as substrate 22770608
HCT-116 IC50 = 11800.0 nM 4.93 Cytotoxicity against human HCT116 cells assessed as reduction in number of viabl... 22770608
MCF7 IC50 = 12800.0 nM 4.89 Cytotoxicity against human MCF7 cells assessed as reduction in number of viable ... 22770608
CCRF-CEM IC50 = 13100.0 nM 4.88 Cytotoxicity against human CEM cells assessed as reduction in number of viable c... 22770608
G-361 IC50 = 18700.0 nM 4.73 Cytotoxicity against human G361 cells assessed as reduction in number of viable ... 22770608
K562 IC50 = 39800.0 nM 4.4 Cytotoxicity against human K562 cells assessed as reduction in number of viable ... 22770608
HOS IC50 = 42700.0 nM 4.37 Cytotoxicity against human HOS cells assessed as reduction in number of viable c... 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