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Compound Detail

CHEMBL2349190

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CC[C@@H](CO)Nc1nc(NCc2cccc(OC)c2O)c2ncn(C(C)C)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2349190
Phase Preclinical
Structure Type MOL
InChI Key RZRAYJQSPLLFCR-AWEZNQCLSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
2.92
ALogP
9
HBA
4
HBD
117.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H28N6O3
MW 400.48
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.54

Activity Summary

IC50 7 meas. best 7.23
EC50 1 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 7.23 7.23 59.0 1
HUVEC
CHEMBL613979
 EC50 5.54 5.54 2850.0 1
MCF7
CHEMBL387
 IC50 5.28 5.28 5300.0 1
HOS
CHEMBL614736
 IC50 5.23 5.23 5900.0 1
G-361
CHEMBL614036
 IC50 5.11 5.11 7800.0 1
HCT-116
CHEMBL394
 IC50 5.06 5.06 8700.0 1
CCRF-CEM
CHEMBL382
 IC50 4.97 4.97 10700.0 1
K562
CHEMBL385
 IC50 4.81 4.81 15400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 IC50 = 59.0 nM 7.23 Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 cells using histon... 22770608
HUVEC EC50 = 2850.0 nM 5.54 Antiproliferative activity against HUVEC cells assessed as cell growth inhibitio... 26907156
MCF7 IC50 = 5300.0 nM 5.28 Cytotoxicity against human MCF7 cells assessed as reduction in number of viable ... 22770608
HOS IC50 = 5900.0 nM 5.23 Cytotoxicity against human HOS cells assessed as reduction in number of viable c... 22770608
G-361 IC50 = 7800.0 nM 5.11 Cytotoxicity against human G361 cells assessed as reduction in number of viable ... 22770608
HCT-116 IC50 = 8700.0 nM 5.06 Cytotoxicity against human HCT116 cells assessed as reduction in number of viabl... 22770608
CCRF-CEM IC50 = 10700.0 nM 4.97 Cytotoxicity against human CEM cells assessed as reduction in number of viable c... 22770608
K562 IC50 = 15400.0 nM 4.81 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 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
26907156 10.1016/j.ejmech.2016.02.018 HUVEC 1
26907156 10.1016/j.ejmech.2016.02.018 HMEC 1

Data from ChEMBL 36 via Core Engine