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Compound Detail

CHEMBL4176203

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CCN1CCN(Cc2c(O)c3c4c(c2O)C(=O)C(C)(C)c2cc(O)c5c(C)cc(O)c(c5c2-4)C3=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4176203
Phase Preclinical
Structure Type MOL
InChI Key WTIIFEHDUDBNNC-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

502.6
MW (Da)
3.79
ALogP
8
HBA
4
HBD
121.5
PSA (Ų)
0.33
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H30N2O6
MW 502.57
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness 0.80

Activity Summary

IC50 7 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 6.1 6.1 800.0 1
L1210
CHEMBL386
 IC50 6.1 6.1 800.0 1
HeLa
CHEMBL399
 IC50 6.1 6.1 800.0 1
K562
CHEMBL385
 IC50 6.05 6.05 900.0 1
HCT-116
CHEMBL394
 IC50 5.8 5.785 1600.0 2
Unchecked
CHEMBL612545
 IC50 5.47 5.47 3400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 800.0 nM 6.1 Antiproliferative activity against mouse L1210 cells after 72 hrs by MTT assay 29137865
CCRF-CEM IC50 = 800.0 nM 6.1 Antiproliferative activity against human CEM cells after 72 hrs by MTT assay 29137865
HeLa IC50 = 800.0 nM 6.1 Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay 29137865
K562 IC50 = 900.0 nM 6.05 Antiproliferative activity against human K562 cells after 72 hrs by MTT assay 29137865
HCT-116 IC50 = 1600.0 nM 5.8 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 29137865
HCT-116 IC50 = 1700.0 nM 5.77 Antiproliferative activity against p53 deficient human HCT116 cells after 72 hrs... 29137865
Unchecked IC50 = 3400.0 nM 5.47 Antiproliferative activity against human K562/4 cells after 72 hrs by MTT assay 29137865

Literature References

PubMed DOI Target Context # Activities
29137865 10.1016/j.ejmech.2017.10.055 HCT-116 2
29137865 10.1016/j.ejmech.2017.10.055 K562 1
29137865 10.1016/j.ejmech.2017.10.055 Unchecked 1
29137865 10.1016/j.ejmech.2017.10.055 L1210 1
29137865 10.1016/j.ejmech.2017.10.055 CCRF-CEM 1
29137865 10.1016/j.ejmech.2017.10.055 HeLa 1

Data from ChEMBL 36 via Core Engine