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Compound Detail

CHEMBL2012925

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O=C1/C(=C/c2ccccc2)CN(C(=O)C(=O)N2C/C(=C\c3ccccc3)C(=O)/C(=C/c3ccccc3)C2)C/C1=C\c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2012925
Phase Preclinical
Structure Type MOL
InChI Key ZARHVIZULINXGM-KZFAHMCXSA-N
15
Targets
26
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

604.7
MW (Da)
6.14
ALogP
4
HBA
0
HBD
74.8
PSA (Ų)
0.21
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 C40H32N2O4
MW 604.71
Aromatic Rings 4
Heavy Atoms 46
NP-Likeness -0.19

Activity Summary

IC50 26 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 7.85 7.31 14.0 2
SR
CHEMBL614300
 IC50 7.7 7.7 20.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.52 6.72 30.0 4
HCT-116
CHEMBL394
 IC50 7.52 7.46 30.0 2
KM12
CHEMBL614709
 IC50 7.4 7.4 40.0 2
SW-620
CHEMBL612262
 IC50 7.16 7.16 70.0 2
HCC 2998
CHEMBL613855
 IC50 6.72 6.72 190.0 2
K562
CHEMBL385
 IC50 6.7 6.7 200.0 2
HL-60(TB)
CHEMBL4296429
 IC50 6.7 6.7 200.0 2
RPMI-8226
CHEMBL614882
 IC50 6.6 6.6 250.0 1
HCT-15
CHEMBL612263
 IC50 6.52 6.52 300.0 1
COLO 205
CHEMBL614561
 IC50 6.44 6.44 360.0 2
CCRF-CEM
CHEMBL382
 IC50 6.12 6.12 750.0 1
HeLa
CHEMBL399
 IC50 6.0 6.0 1000.0 1
L1210
CHEMBL386
 IC50 5.35 5.35 4460.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 14.0 nM 7.85 Cytotoxicity against human HT-29 cells after 48 hrs by sulforhodamine B assay 23644215
SR IC50 = 20.0 nM 7.7 Antileukemic activity against human SR cells assessed as inhibition of tumor gro... 24657568
HCT-116 IC50 = 30.0 nM 7.52 Cytotoxicity against human HCT116 cells 22409967
NON-PROTEIN TARGET IC50 = 30.0 nM 7.52 Antileukemic activity against human RPMI8226 cells assessed as inhibition of tum... 24657568
KM12 IC50 = 40.0 nM 7.4 Cytotoxicity against human KM12 cells 22409967
HCT-116 IC50 = 40.0 nM 7.4 Cytotoxicity against human HCT116 cells after 48 hrs by sulforhodamine B assay 23644215
KM12 IC50 = 40.0 nM 7.4 Cytotoxicity against human KM12 cells assessed as inhibition of tumor growth aft... 24657568
SW-620 IC50 = 70.0 nM 7.16 Cytotoxicity against human SW620 cells 22409967
SW-620 IC50 = 70.0 nM 7.16 Cytotoxicity against human SW620 cells assessed as inhibition of tumor growth af... 24657568
HT-29 IC50 = 170.0 nM 6.77 Cytotoxicity against human HT-29 cells 22409967
HCC 2998 IC50 = 190.0 nM 6.72 Cytotoxicity against human HCC2998 cells 22409967
HCC 2998 IC50 = 190.0 nM 6.72 Cytotoxicity against human HCC2998 cells assessed as inhibition of tumor growth ... 24657568
K562 IC50 = 200.0 nM 6.7 Cytotoxicity against human K562 cells 22409967
K562 IC50 = 200.0 nM 6.7 Antileukemic activity against human K562 cells assessed as inhibition of tumor g... 24657568
HL-60(TB) IC50 = 200.0 nM 6.7 Antileukemic activity against human HL-60(TB) cells assessed as inhibition of tu... 24657568
HL-60(TB) IC50 = 200.0 nM 6.7 Cytotoxicity against human HL-60(TB) cells 22409967
RPMI-8226 IC50 = 250.0 nM 6.6 Cytotoxicity against human RPMI8226 cells 22409967
HCT-15 IC50 = 300.0 nM 6.52 Cytotoxicity against human HCT15 cells 22409967
NON-PROTEIN TARGET IC50 = 300.0 nM 6.52 Cytotoxicity against human HCT15 cells assessed as inhibition of tumor growth af... 24657568
NON-PROTEIN TARGET IC50 = 310.0 nM 6.51 Cytotoxicity against human NCI60 cells assessed as inhibition of tumor growth af... 24657568

Literature References

PubMed DOI Target Context # Activities
24657568 10.1016/j.ejmech.2014.03.009 NON-PROTEIN TARGET 4
22409967 10.1016/j.ejmech.2012.02.042 ADMET 3
23644215 10.1016/j.ejmech.2013.03.055 HCT-116 2
23644215 10.1016/j.ejmech.2013.03.055 HT-29 2
22409967 10.1016/j.ejmech.2012.02.042 HSC-2 2
22409967 10.1016/j.ejmech.2012.02.042 HSC-3 2
22409967 10.1016/j.ejmech.2012.02.042 HSC-4 2
22409967 10.1016/j.ejmech.2012.02.042 HL-60 2
22409967 10.1016/j.ejmech.2012.02.042 ATP-dependent translocase ABCB1 2
22409967 10.1016/j.ejmech.2012.02.042 HCT-116 1
24657568 10.1016/j.ejmech.2014.03.009 SR 1
22409967 10.1016/j.ejmech.2012.02.042 HL-60(TB) 1
22409967 10.1016/j.ejmech.2012.02.042 SW-620 1
22409967 10.1016/j.ejmech.2012.02.042 KM12 1
22409967 10.1016/j.ejmech.2012.02.042 HT-29 1
22409967 10.1016/j.ejmech.2012.02.042 HCT-15 1
22409967 10.1016/j.ejmech.2012.02.042 NON-PROTEIN TARGET 1
22409967 10.1016/j.ejmech.2012.02.042 HCC 2998 1
22409967 10.1016/j.ejmech.2012.02.042 COLO 205 1
22409967 10.1016/j.ejmech.2012.02.042 L1210 1

Data from ChEMBL 36 via Core Engine