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Compound Detail

CHEMBL2391207

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

Basic Information

ChEMBL ID CHEMBL2391207
Phase Preclinical
Structure Type MOL
InChI Key QBDBQLXGEBWRRG-BIDHLLRRSA-N
13
Targets
16
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

676.7
MW (Da)
6.70
ALogP
4
HBA
0
HBD
74.8
PSA (Ų)
0.14
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 C40H28F4N2O4
MW 676.67
Aromatic Rings 4
Heavy Atoms 50
NP-Likeness -0.32

Activity Summary

IC50 16 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 7.52 7.52 30.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.08 6.76 83.0 4
SR
CHEMBL614300
 IC50 6.8 6.8 160.0 1
CCRF-CEM
CHEMBL382
 IC50 6.66 6.66 221.0 1
K562
CHEMBL385
 IC50 6.55 6.55 280.0 1
KM12
CHEMBL614709
 IC50 6.52 6.52 300.0 1
SW-620
CHEMBL612262
 IC50 6.5 6.5 320.0 1
HeLa
CHEMBL399
 IC50 6.41 6.41 388.0 1
L1210
CHEMBL386
 IC50 6.38 6.38 422.0 1
HCC 2998
CHEMBL613855
 IC50 6.21 6.21 620.0 1
COLO 205
CHEMBL614561
 IC50 6.2 6.2 630.0 1
HL-60(TB)
CHEMBL4296429
 IC50 5.95 5.95 1120.0 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 = 30.0 nM 7.52 Cytotoxicity against human HT-29 cells after 48 hrs by sulforhodamine B assay 23644215
NON-PROTEIN TARGET IC50 = 83.0 nM 7.08 Antiproliferative activity against human Molt4/C8 cells after 72 hrs by coulter ... 24657568
NON-PROTEIN TARGET IC50 = 120.0 nM 6.92 Antileukemic activity against human RPMI8226 cells assessed as inhibition of tum... 24657568
NON-PROTEIN TARGET IC50 = 160.0 nM 6.8 Cytotoxicity against human HCT15 cells assessed as inhibition of tumor growth af... 24657568
SR IC50 = 160.0 nM 6.8 Antileukemic activity against human SR cells assessed as inhibition of tumor gro... 24657568
CCRF-CEM IC50 = 221.0 nM 6.66 Antiproliferative activity against human CEM cells after 72 hrs by coulter count... 24657568
K562 IC50 = 280.0 nM 6.55 Antileukemic activity against human K562 cells assessed as inhibition of tumor g... 24657568
KM12 IC50 = 300.0 nM 6.52 Cytotoxicity against human KM12 cells assessed as inhibition of tumor growth aft... 24657568
SW-620 IC50 = 320.0 nM 6.5 Cytotoxicity against human SW620 cells assessed as inhibition of tumor growth af... 24657568
HeLa IC50 = 388.0 nM 6.41 Antiproliferative activity against human HeLa cells after 72 hrs by coulter coun... 24657568
L1210 IC50 = 422.0 nM 6.38 Antiproliferative activity against mouse L1210 cells after 72 hrs by coulter cou... 24657568
NON-PROTEIN TARGET IC50 = 580.0 nM 6.24 Cytotoxicity against human NCI60 cells assessed as inhibition of tumor growth af... 24657568
HCC 2998 IC50 = 620.0 nM 6.21 Cytotoxicity against human HCC2998 cells assessed as inhibition of tumor growth ... 24657568
COLO 205 IC50 = 630.0 nM 6.2 Cytotoxicity against human COLO205 cells assessed as inhibition of tumor growth ... 24657568
HL-60(TB) IC50 = 1120.0 nM 5.95 Antileukemic activity against human HL-60(TB) cells assessed as inhibition of tu... 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