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Compound Detail

CHEMBL2391204

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Cc1ccc(/C=C2\CN(C(=O)C(=O)N3C/C(=C\c4ccc(C)cc4)C(=O)/C(=C/c4ccc(C)cc4)C3)C/C(=C\c3ccc(C)cc3)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2391204
Phase Preclinical
Structure Type MOL
InChI Key DIRFSLMUVSJJGO-IRRZCCPESA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

660.8
MW (Da)
7.38
ALogP
4
HBA
0
HBD
74.8
PSA (Ų)
0.17
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H40N2O4
MW 660.81
Aromatic Rings 4
Heavy Atoms 50
NP-Likeness -0.22

Activity Summary

IC50 6 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.05 7.05 90.0 1
HT-29
CHEMBL384
 IC50 6.89 6.89 129.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.78 5.78 1660.0 1
HeLa
CHEMBL399
 IC50 5.42 5.42 3790.0 1
CCRF-CEM
CHEMBL382
 IC50 5.11 5.11 7720.0 1
L1210
CHEMBL386
 IC50 5.04 5.04 9090.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 90.0 nM 7.05 Cytotoxicity against human HCT116 cells after 48 hrs by sulforhodamine B assay 23644215
HT-29 IC50 = 129.0 nM 6.89 Cytotoxicity against human HT-29 cells after 48 hrs by sulforhodamine B assay 23644215
NON-PROTEIN TARGET IC50 = 1660.0 nM 5.78 Antiproliferative activity against human Molt4/C8 cells after 72 hrs by coulter ... 24657568
HeLa IC50 = 3790.0 nM 5.42 Antiproliferative activity against human HeLa cells after 72 hrs by coulter coun... 24657568
CCRF-CEM IC50 = 7720.0 nM 5.11 Antiproliferative activity against human CEM cells after 72 hrs by coulter count... 24657568
L1210 IC50 = 9090.0 nM 5.04 Antiproliferative activity against mouse L1210 cells after 72 hrs by coulter cou... 24657568

Literature References

PubMed DOI Target Context # Activities
24657568 10.1016/j.ejmech.2014.03.009 NON-PROTEIN TARGET 7
23644215 10.1016/j.ejmech.2013.03.055 HT-29 2
24657568 10.1016/j.ejmech.2014.03.009 CCRF-CEM 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