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Compound Detail

CHEMBL2391213

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Cc1ccc(/C=C2/CN(C(=O)CC(=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 CHEMBL2391213
Phase Preclinical
Structure Type MOL
InChI Key JIIRTJBPHQLPMZ-XIHZQOOPSA-N
13
Targets
16
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

674.8
MW (Da)
7.77
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 C45H42N2O4
MW 674.84
Aromatic Rings 4
Heavy Atoms 51
NP-Likeness -0.17

Activity Summary

IC50 16 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.52 6.765 30.0 4
SR
CHEMBL614300
 IC50 7.3 7.3 50.0 1
K562
CHEMBL385
 IC50 7.0 7.0 100.0 1
SW-620
CHEMBL612262
 IC50 6.82 6.82 150.0 1
COLO 205
CHEMBL614561
 IC50 6.77 6.77 170.0 1
KM12
CHEMBL614709
 IC50 6.77 6.77 170.0 1
HT-29
CHEMBL384
 IC50 6.7 6.7 200.0 1
HL-60(TB)
CHEMBL4296429
 IC50 6.64 6.64 230.0 1
HCC 2998
CHEMBL613855
 IC50 6.52 6.52 300.0 1
HCT-116
CHEMBL394
 IC50 6.39 6.39 410.0 1
HeLa
CHEMBL399
 IC50 5.54 5.54 2880.0 1
CCRF-CEM
CHEMBL382
 IC50 5.46 5.46 3440.0 1
L1210
CHEMBL386
 IC50 5.27 5.27 5380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 30.0 nM 7.52 Antileukemic activity against human RPMI8226 cells assessed as inhibition of tum... 24657568
SR IC50 = 50.0 nM 7.3 Antileukemic activity against human SR cells assessed as inhibition of tumor gro... 24657568
NON-PROTEIN TARGET IC50 = 80.0 nM 7.1 Cytotoxicity against human HCT15 cells assessed as inhibition of tumor growth af... 24657568
K562 IC50 = 100.0 nM 7.0 Antileukemic activity against human K562 cells assessed as inhibition of tumor g... 24657568
SW-620 IC50 = 150.0 nM 6.82 Cytotoxicity against human SW620 cells assessed as inhibition of tumor growth af... 24657568
COLO 205 IC50 = 170.0 nM 6.77 Cytotoxicity against human COLO205 cells assessed as inhibition of tumor growth ... 24657568
KM12 IC50 = 170.0 nM 6.77 Cytotoxicity against human KM12 cells assessed as inhibition of tumor growth aft... 24657568
NON-PROTEIN TARGET IC50 = 190.0 nM 6.72 Cytotoxicity against human NCI60 cells assessed as inhibition of tumor growth af... 24657568
HT-29 IC50 = 200.0 nM 6.7 Cytotoxicity against human HT-29 cells after 48 hrs by sulforhodamine B assay 23644215
HL-60(TB) IC50 = 230.0 nM 6.64 Antileukemic activity against human HL-60(TB) cells assessed as inhibition of tu... 24657568
HCC 2998 IC50 = 300.0 nM 6.52 Cytotoxicity against human HCC2998 cells assessed as inhibition of tumor growth ... 24657568
HCT-116 IC50 = 410.0 nM 6.39 Cytotoxicity against human HCT116 cells after 48 hrs by sulforhodamine B assay 23644215
NON-PROTEIN TARGET IC50 = 1890.0 nM 5.72 Antiproliferative activity against human Molt4/C8 cells after 72 hrs by coulter ... 24657568
HeLa IC50 = 2880.0 nM 5.54 Antiproliferative activity against human HeLa cells after 72 hrs by coulter coun... 24657568
CCRF-CEM IC50 = 3440.0 nM 5.46 Antiproliferative activity against human CEM cells after 72 hrs by coulter count... 24657568
L1210 IC50 = 5380.0 nM 5.27 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 10
23644215 10.1016/j.ejmech.2013.03.055 HCT-116 2
24657568 10.1016/j.ejmech.2014.03.009 CCRF-CEM 2
23644215 10.1016/j.ejmech.2013.03.055 HT-29 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