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Compound Detail

CHEMBL2391208

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COc1ccc(/C=C2\CN(C(=O)C(=O)N3C/C(=C\c4ccc(OC)cc4)C(=O)/C(=C/c4ccc(OC)cc4)C3)C/C(=C\c3ccc(OC)cc3)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2391208
Phase Preclinical
Structure Type MOL
InChI Key DQPWMXAGEGCSJD-KZFAHMCXSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

724.8
MW (Da)
6.18
ALogP
8
HBA
0
HBD
111.7
PSA (Ų)
0.16
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H40N2O8
MW 724.81
Aromatic Rings 4
Heavy Atoms 54
NP-Likeness -0.16

Activity Summary

IC50 6 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.7 7.7 20.0 1
HT-29
CHEMBL384
 IC50 6.77 6.77 170.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.48 4.48 33100.0 1
HeLa
CHEMBL399
 IC50 4.22 4.22 59900.0 1
CCRF-CEM
CHEMBL382
 IC50 4.02 4.02 95100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 20.0 nM 7.7 Cytotoxicity against human HCT116 cells after 48 hrs by sulforhodamine B assay 23644215
HT-29 IC50 = 170.0 nM 6.77 Cytotoxicity against human HT-29 cells after 48 hrs by sulforhodamine B assay 23644215
NON-PROTEIN TARGET IC50 = 33100.0 nM 4.48 Antiproliferative activity against human Molt4/C8 cells after 72 hrs by coulter ... 24657568
HeLa IC50 = 59900.0 nM 4.22 Antiproliferative activity against human HeLa cells after 72 hrs by coulter coun... 24657568
CCRF-CEM IC50 = 95100.0 nM 4.02 Antiproliferative activity against human CEM cells after 72 hrs by coulter count... 24657568

Literature References

PubMed DOI Target Context # Activities
23644215 10.1016/j.ejmech.2013.03.055 HCT-116 10
24657568 10.1016/j.ejmech.2014.03.009 NON-PROTEIN TARGET 7
23644215 10.1016/j.ejmech.2013.03.055 HT-29 4
24657568 10.1016/j.ejmech.2014.03.009 CCRF-CEM 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