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Compound Detail

CHEMBL2391206

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O=C1/C(=C/c2ccc(Cl)cc2)CN(C(=O)C(=O)N2C/C(=C\c3ccc(Cl)c(Cl)c3)C(=O)/C(=C/c3ccc(Cl)c(Cl)c3)C2)C/C1=C\c1ccc(Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2391206
Phase Preclinical
Structure Type MOL
InChI Key XGKDNHMFXHYBIS-GZRJHXJMSA-N
13
Targets
16
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

845.8
MW (Da)
10.72
ALogP
4
HBA
0
HBD
74.8
PSA (Ų)
0.15
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 C40H25Cl7N2O4
MW 845.82
Aromatic Rings 4
Heavy Atoms 53
NP-Likeness -0.43

Activity Summary

IC50 16 meas. best 5.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.93 5.325 1170.0 4
SR
CHEMBL614300
 IC50 5.75 5.75 1780.0 1
SW-620
CHEMBL612262
 IC50 5.42 5.42 3800.0 1
K562
CHEMBL385
 IC50 5.23 5.23 5890.0 1
KM12
CHEMBL614709
 IC50 4.95 4.95 11200.0 1
COLO 205
CHEMBL614561
 IC50 4.91 4.91 12300.0 1
HL-60(TB)
CHEMBL4296429
 IC50 4.88 4.88 13200.0 1
HCC 2998
CHEMBL613855
 IC50 4.78 4.78 16600.0 1
HCT-116
CHEMBL394
 IC50 4.7 4.7 20050.0 1
CCRF-CEM
CHEMBL382
 IC50 4.61 4.61 24600.0 1
HeLa
CHEMBL399
 IC50 4.57 4.57 27000.0 1
L1210
CHEMBL386
 IC50 4.38 4.38 42000.0 1
HT-29
CHEMBL384
 IC50 4.31 4.31 49460.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 1170.0 nM 5.93 Antileukemic activity against human RPMI8226 cells assessed as inhibition of tum... 24657568
SR IC50 = 1780.0 nM 5.75 Antileukemic activity against human SR cells assessed as inhibition of tumor gro... 24657568
SW-620 IC50 = 3800.0 nM 5.42 Cytotoxicity against human SW620 cells assessed as inhibition of tumor growth af... 24657568
NON-PROTEIN TARGET IC50 = 5890.0 nM 5.23 Cytotoxicity against human HCT15 cells assessed as inhibition of tumor growth af... 24657568
K562 IC50 = 5890.0 nM 5.23 Antileukemic activity against human K562 cells assessed as inhibition of tumor g... 24657568
NON-PROTEIN TARGET IC50 = 8460.0 nM 5.07 Antiproliferative activity against human Molt4/C8 cells after 72 hrs by coulter ... 24657568
NON-PROTEIN TARGET IC50 = 8510.0 nM 5.07 Cytotoxicity against human NCI60 cells assessed as inhibition of tumor growth af... 24657568
KM12 IC50 = 11200.0 nM 4.95 Cytotoxicity against human KM12 cells assessed as inhibition of tumor growth aft... 24657568
COLO 205 IC50 = 12300.0 nM 4.91 Cytotoxicity against human COLO205 cells assessed as inhibition of tumor growth ... 24657568
HL-60(TB) IC50 = 13200.0 nM 4.88 Antileukemic activity against human HL-60(TB) cells assessed as inhibition of tu... 24657568
HCC 2998 IC50 = 16600.0 nM 4.78 Cytotoxicity against human HCC2998 cells assessed as inhibition of tumor growth ... 24657568
HCT-116 IC50 = 20050.0 nM 4.7 Cytotoxicity against human HCT116 cells after 48 hrs by sulforhodamine B assay 23644215
CCRF-CEM IC50 = 24600.0 nM 4.61 Antiproliferative activity against human CEM cells after 72 hrs by coulter count... 24657568
HeLa IC50 = 27000.0 nM 4.57 Antiproliferative activity against human HeLa cells after 72 hrs by coulter coun... 24657568
L1210 IC50 = 42000.0 nM 4.38 Antiproliferative activity against mouse L1210 cells after 72 hrs by coulter cou... 24657568
HT-29 IC50 = 49460.0 nM 4.31 Cytotoxicity against human HT-29 cells after 48 hrs by sulforhodamine B assay 23644215

Literature References

PubMed DOI Target Context # Activities
24657568 10.1016/j.ejmech.2014.03.009 NON-PROTEIN TARGET 4
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 CCRF-CEM 1
24657568 10.1016/j.ejmech.2014.03.009 HeLa 1
24657568 10.1016/j.ejmech.2014.03.009 L1210 1
24657568 10.1016/j.ejmech.2014.03.009 COLO 205 1
24657568 10.1016/j.ejmech.2014.03.009 HCC 2998 1
24657568 10.1016/j.ejmech.2014.03.009 KM12 1
24657568 10.1016/j.ejmech.2014.03.009 SW-620 1
24657568 10.1016/j.ejmech.2014.03.009 HL-60(TB) 1
24657568 10.1016/j.ejmech.2014.03.009 K562 1
24657568 10.1016/j.ejmech.2014.03.009 SR 1

Data from ChEMBL 36 via Core Engine