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Compound Detail

CHEMBL2391214

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O=C1/C(=C\c2ccc(Cl)cc2)CN(C(=O)CC(=O)N2C/C(=C\c3ccc(Cl)cc3)C(=O)/C(=C/c3ccc(Cl)cc3)C2)C/C1=C\c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2391214
Phase Preclinical
Structure Type MOL
InChI Key GOEMNGBFULLQHW-AXUCMBSASA-N
13
Targets
16
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

756.5
MW (Da)
9.15
ALogP
4
HBA
0
HBD
74.8
PSA (Ų)
0.15
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H30Cl4N2O4
MW 756.51
Aromatic Rings 4
Heavy Atoms 51
NP-Likeness -0.23

Activity Summary

IC50 16 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SR
CHEMBL614300
 IC50 8.0 8.0 10.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.7 6.9875 20.0 4
K562
CHEMBL385
 IC50 7.52 7.52 30.0 1
SW-620
CHEMBL612262
 IC50 7.52 7.52 30.0 1
HCT-116
CHEMBL394
 IC50 7.3 7.3 50.0 1
COLO 205
CHEMBL614561
 IC50 7.1 7.1 80.0 1
HT-29
CHEMBL384
 IC50 7.05 7.05 90.0 1
HL-60(TB)
CHEMBL4296429
 IC50 6.96 6.96 110.0 1
HCC 2998
CHEMBL613855
 IC50 6.89 6.89 130.0 1
KM12
CHEMBL614709
 IC50 6.8 6.8 160.0 1
HeLa
CHEMBL399
 IC50 6.08 6.08 822.0 1
L1210
CHEMBL386
 IC50 6.07 6.07 847.0 1
CCRF-CEM
CHEMBL382
 IC50 5.97 5.97 1060.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SR IC50 = 10.0 nM 8.0 Antileukemic activity against human SR cells assessed as inhibition of tumor gro... 24657568
NON-PROTEIN TARGET IC50 = 20.0 nM 7.7 Antileukemic activity against human RPMI8226 cells assessed as inhibition of tum... 24657568
SW-620 IC50 = 30.0 nM 7.52 Cytotoxicity against human SW620 cells assessed as inhibition of tumor growth af... 24657568
K562 IC50 = 30.0 nM 7.52 Antileukemic activity against human K562 cells assessed as inhibition of tumor g... 24657568
HCT-116 IC50 = 50.0 nM 7.3 Cytotoxicity against human HCT116 cells after 48 hrs by sulforhodamine B assay 23644215
NON-PROTEIN TARGET IC50 = 60.0 nM 7.22 Cytotoxicity against human HCT15 cells assessed as inhibition of tumor growth af... 24657568
COLO 205 IC50 = 80.0 nM 7.1 Cytotoxicity against human COLO205 cells assessed as inhibition of tumor growth ... 24657568
HT-29 IC50 = 90.0 nM 7.05 Cytotoxicity against human HT-29 cells after 48 hrs by sulforhodamine B assay 23644215
NON-PROTEIN TARGET IC50 = 90.0 nM 7.05 Cytotoxicity against human NCI60 cells assessed as inhibition of tumor growth af... 24657568
HL-60(TB) IC50 = 110.0 nM 6.96 Antileukemic activity against human HL-60(TB) cells assessed as inhibition of tu... 24657568
HCC 2998 IC50 = 130.0 nM 6.89 Cytotoxicity against human HCC2998 cells assessed as inhibition of tumor growth ... 24657568
KM12 IC50 = 160.0 nM 6.8 Cytotoxicity against human KM12 cells assessed as inhibition of tumor growth aft... 24657568
HeLa IC50 = 822.0 nM 6.08 Antiproliferative activity against human HeLa cells after 72 hrs by coulter coun... 24657568
L1210 IC50 = 847.0 nM 6.07 Antiproliferative activity against mouse L1210 cells after 72 hrs by coulter cou... 24657568
NON-PROTEIN TARGET IC50 = 1050.0 nM 5.98 Antiproliferative activity against human Molt4/C8 cells after 72 hrs by coulter ... 24657568
CCRF-CEM IC50 = 1060.0 nM 5.97 Antiproliferative activity against human CEM cells after 72 hrs by coulter count... 24657568

Literature References

PubMed DOI Target Context # Activities
24657568 10.1016/j.ejmech.2014.03.009 NON-PROTEIN TARGET 10
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 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 SR 1
24657568 10.1016/j.ejmech.2014.03.009 K562 1
24657568 10.1016/j.ejmech.2014.03.009 HL-60(TB) 1
24657568 10.1016/j.ejmech.2014.03.009 SW-620 1
24657568 10.1016/j.ejmech.2014.03.009 KM12 1
24657568 10.1016/j.ejmech.2014.03.009 HCC 2998 1
24657568 10.1016/j.ejmech.2014.03.009 COLO 205 1
24657568 10.1016/j.ejmech.2014.03.009 L1210 1

Data from ChEMBL 36 via Core Engine