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Compound Detail

CHEMBL2349192

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CC(C)n1cnc2c(NCc3cc(Cl)ccc3O)nc(NC3CCC(O)CC3)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2349192
Phase Preclinical
Structure Type MOL
InChI Key CKBQQVRNWKMAPJ-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

430.9
MW (Da)
4.09
ALogP
8
HBA
4
HBD
108.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27ClN6O2
MW 430.94
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.81

Activity Summary

IC50 10 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 7.21 7.21 61.0 1
Cyclin-dependent kinase 7/ cyclin H
CHEMBL2111288
 IC50 6.27 6.27 540.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 6.26 6.26 550.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 6.04 6.04 910.0 1
K562
CHEMBL385
 IC50 5.62 5.62 2400.0 1
MCF7
CHEMBL387
 IC50 5.58 5.58 2600.0 1
CCRF-CEM
CHEMBL382
 IC50 5.5 5.5 3200.0 1
HOS
CHEMBL614736
 IC50 5.19 5.19 6400.0 1
G-361
CHEMBL614036
 IC50 5.09 5.09 8200.0 1
HCT-116
CHEMBL394
 IC50 4.88 4.88 13200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 IC50 = 61.0 nM 7.21 Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 cells using histon... 22770608
Cyclin-dependent kinase 7/ cyclin H IC50 = 540.0 nM 6.27 Inhibition of CDK7/CyclinH/MAT1 (unknown origin) using (YSPTSPS)2KK as substrate 22770608
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 550.0 nM 6.26 Inhibition of CDK5/P35 (unknown origin) using histone H1 as substrate 22770608
CDK9/cyclin T1 IC50 = 910.0 nM 6.04 Inhibition of CDK9/CyclinT1 (unknown origin) using (YSPTSPS)2KK as substrate 22770608
K562 IC50 = 2400.0 nM 5.62 Cytotoxicity against human K562 cells assessed as reduction in number of viable ... 22770608
MCF7 IC50 = 2600.0 nM 5.58 Cytotoxicity against human MCF7 cells assessed as reduction in number of viable ... 22770608
CCRF-CEM IC50 = 3200.0 nM 5.5 Cytotoxicity against human CEM cells assessed as reduction in number of viable c... 22770608
HOS IC50 = 6400.0 nM 5.19 Cytotoxicity against human HOS cells assessed as reduction in number of viable c... 22770608
G-361 IC50 = 8200.0 nM 5.09 Cytotoxicity against human G361 cells assessed as reduction in number of viable ... 22770608
HCT-116 IC50 = 13200.0 nM 4.88 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 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