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Compound Detail

CHEMBL2391218

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COc1ccc(/C=C2/CN(C(=O)CC(=O)N3C/C(=C\c4ccc(OC)c(OC)c4)C(=O)/C(=C/c4ccc(OC)c(OC)c4)C3)C/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2391218
Phase Preclinical
Structure Type MOL
InChI Key QCNMQGTUADPHIF-JYMBKYNUSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

858.9
MW (Da)
6.60
ALogP
12
HBA
0
HBD
148.6
PSA (Ų)
0.10
QED
3
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C49H50N2O12
MW 858.94
Aromatic Rings 4
Heavy Atoms 63
NP-Likeness -0.08

Activity Summary

IC50 6 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 6.75 6.75 180.0 1
HT-29
CHEMBL384
 IC50 6.51 6.51 310.0 1
CCRF-CEM
CHEMBL382
 IC50 6.46 6.46 348.0 1
HeLa
CHEMBL399
 IC50 6.43 6.43 370.0 1
L1210
CHEMBL386
 IC50 6.42 6.42 378.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.41 6.41 388.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 180.0 nM 6.75 Cytotoxicity against human HCT116 cells after 48 hrs by sulforhodamine B assay 23644215
HT-29 IC50 = 310.0 nM 6.51 Cytotoxicity against human HT-29 cells after 48 hrs by sulforhodamine B assay 23644215
CCRF-CEM IC50 = 348.0 nM 6.46 Antiproliferative activity against human CEM cells after 72 hrs by coulter count... 24657568
HeLa IC50 = 370.0 nM 6.43 Antiproliferative activity against human HeLa cells after 72 hrs by coulter coun... 24657568
L1210 IC50 = 378.0 nM 6.42 Antiproliferative activity against mouse L1210 cells after 72 hrs by coulter cou... 24657568
NON-PROTEIN TARGET IC50 = 388.0 nM 6.41 Antiproliferative activity against human Molt4/C8 cells after 72 hrs by coulter ... 24657568

Literature References

PubMed DOI Target Context # Activities
24657568 10.1016/j.ejmech.2014.03.009 CCRF-CEM 11
24657568 10.1016/j.ejmech.2014.03.009 NON-PROTEIN TARGET 7
23644215 10.1016/j.ejmech.2013.03.055 HT-29 2
23644215 10.1016/j.ejmech.2013.03.055 HCT-116 2
24657568 10.1016/j.ejmech.2014.03.009 HS27 1
24657568 10.1016/j.ejmech.2014.03.009 LAPC4 1
24657568 10.1016/j.ejmech.2014.03.009 DU-145 1
24657568 10.1016/j.ejmech.2014.03.009 ADMET 1
24657568 10.1016/j.ejmech.2014.03.009 HCC70 1
24657568 10.1016/j.ejmech.2014.03.009 MCF7 1
24657568 10.1016/j.ejmech.2014.03.009 YT 1
24657568 10.1016/j.ejmech.2014.03.009 BJAB 1
24657568 10.1016/j.ejmech.2014.03.009 Ramos 1
24657568 10.1016/j.ejmech.2014.03.009 Raji 1
24657568 10.1016/j.ejmech.2014.03.009 EL4 1
24657568 10.1016/j.ejmech.2014.03.009 Jurkat 1
24657568 10.1016/j.ejmech.2014.03.009 L1210 1
24657568 10.1016/j.ejmech.2014.03.009 HeLa 1

Data from ChEMBL 36 via Core Engine