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Compound Detail

CHEMBL2349189

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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 CHEMBL2349189
Phase Preclinical
Structure Type MOL
InChI Key RZRAYJQSPLLFCR-CQSZACIVSA-N
11
Targets
12
Activities
2
Assay Types
0
PK Parameters
13
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 11 meas. best 7.22
EC50 1 meas. best 5.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 7.22 7.22 60.0 1
Unchecked
CHEMBL612545
 IC50 6.19 5.32 641.0 2
HUVEC
CHEMBL613979
 EC50 5.15 5.15 7120.0 1
HCT-116
CHEMBL394
 IC50 4.91 4.91 12300.0 1
MCF7
CHEMBL387
 IC50 4.9 4.9 12600.0 1
HOS
CHEMBL614736
 IC50 4.83 4.83 14800.0 1
CCRF-CEM
CHEMBL382
 IC50 4.78 4.78 16600.0 1
G-361
CHEMBL614036
 IC50 4.66 4.66 22000.0 1
K562
CHEMBL385
 IC50 4.26 4.26 54800.0 1
Leishmania donovani
CHEMBL367
 IC50 4.02 4.02 95900.0 1
Leishmania major
CHEMBL612879
 IC50 4.01 4.01 98500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 IC50 = 60.0 nM 7.22 Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 cells using histon... 22770608
Unchecked IC50 = 641.0 nM 6.19 Inhibition of Leishmania CRK3/CYC6 using histone H1/[gamma33-P]ATP as substrate ... 25937014
HUVEC EC50 = 7120.0 nM 5.15 Antiproliferative activity against HUVEC cells assessed as cell growth inhibitio... 26907156
HCT-116 IC50 = 12300.0 nM 4.91 Cytotoxicity against human HCT116 cells assessed as reduction in number of viabl... 22770608
MCF7 IC50 = 12600.0 nM 4.9 Cytotoxicity against human MCF7 cells assessed as reduction in number of viable ... 22770608
HOS IC50 = 14800.0 nM 4.83 Cytotoxicity against human HOS cells assessed as reduction in number of viable c... 22770608
CCRF-CEM IC50 = 16600.0 nM 4.78 Cytotoxicity against human CEM cells assessed as reduction in number of viable c... 22770608
G-361 IC50 = 22000.0 nM 4.66 Cytotoxicity against human G361 cells assessed as reduction in number of viable ... 22770608
Unchecked IC50 = 35400.0 nM 4.45 Leshmanicidal activity against promastigote stage of Leishmania turanica MRHO/MN... 25937014
K562 IC50 = 54800.0 nM 4.26 Cytotoxicity against human K562 cells assessed as reduction in number of viable ... 22770608
Leishmania donovani IC50 = 95900.0 nM 4.02 Leshmanicidal activity against promastigote stage of Leishmania donovani MHOM/SD... 25937014
Leishmania major IC50 = 98500.0 nM 4.01 Leshmanicidal activity against promastigote stage of Leishmania major MHOM/IL/20... 25937014

Literature References

PubMed DOI Target Context # Activities
25937014 10.1016/j.bmcl.2015.04.030 Unchecked 4
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
25937014 10.1016/j.bmcl.2015.04.030 BJ 1
25937014 10.1016/j.bmcl.2015.04.030 Leishmania major 1
25937014 10.1016/j.bmcl.2015.04.030 Leishmania donovani 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