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Compound Detail

CHEMBL2391212

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

Basic Information

ChEMBL ID CHEMBL2391212
Phase Preclinical
Structure Type MOL
InChI Key PRJYJFWCHNFQGE-MNORBEQHSA-N
13
Targets
16
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

618.7
MW (Da)
6.53
ALogP
4
HBA
0
HBD
74.8
PSA (Ų)
0.18
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 C41H34N2O4
MW 618.73
Aromatic Rings 4
Heavy Atoms 47
NP-Likeness -0.13

Activity Summary

IC50 16 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 8.52 8.52 3.0 1
HCT-116
CHEMBL394
 IC50 7.7 7.7 20.0 1
SR
CHEMBL614300
 IC50 7.52 7.52 30.0 1
K562
CHEMBL385
 IC50 7.3 7.3 50.0 1
SW-620
CHEMBL612262
 IC50 7.3 7.3 50.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.14 6.855 73.0 4
KM12
CHEMBL614709
 IC50 6.89 6.89 130.0 1
COLO 205
CHEMBL614561
 IC50 6.8 6.8 160.0 1
HCC 2998
CHEMBL613855
 IC50 6.77 6.77 170.0 1
CCRF-CEM
CHEMBL382
 IC50 6.7 6.7 201.0 1
HL-60(TB)
CHEMBL4296429
 IC50 6.54 6.54 290.0 1
HeLa
CHEMBL399
 IC50 6.04 6.04 910.0 1
L1210
CHEMBL386
 IC50 5.91 5.91 1230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 3.0 nM 8.52 Cytotoxicity against human HT-29 cells after 48 hrs by sulforhodamine B assay 23644215
HCT-116 IC50 = 20.0 nM 7.7 Cytotoxicity against human HCT116 cells after 48 hrs by sulforhodamine B assay 23644215
SR IC50 = 30.0 nM 7.52 Antileukemic activity against human SR cells assessed as inhibition of tumor gro... 24657568
SW-620 IC50 = 50.0 nM 7.3 Cytotoxicity against human SW620 cells assessed as inhibition of tumor growth af... 24657568
K562 IC50 = 50.0 nM 7.3 Antileukemic activity against human K562 cells assessed as inhibition of tumor g... 24657568
NON-PROTEIN TARGET IC50 = 73.0 nM 7.14 Antiproliferative activity against human Molt4/C8 cells after 72 hrs by coulter ... 24657568
KM12 IC50 = 130.0 nM 6.89 Cytotoxicity against human KM12 cells assessed as inhibition of tumor growth aft... 24657568
NON-PROTEIN TARGET IC50 = 130.0 nM 6.89 Antileukemic activity against human RPMI8226 cells assessed as inhibition of tum... 24657568
COLO 205 IC50 = 160.0 nM 6.8 Cytotoxicity against human COLO205 cells assessed as inhibition of tumor growth ... 24657568
HCC 2998 IC50 = 170.0 nM 6.77 Cytotoxicity against human HCC2998 cells assessed as inhibition of tumor growth ... 24657568
NON-PROTEIN TARGET IC50 = 170.0 nM 6.77 Cytotoxicity against human HCT15 cells assessed as inhibition of tumor growth af... 24657568
CCRF-CEM IC50 = 201.0 nM 6.7 Antiproliferative activity against human CEM cells after 72 hrs by coulter count... 24657568
NON-PROTEIN TARGET IC50 = 240.0 nM 6.62 Cytotoxicity against human NCI60 cells assessed as inhibition of tumor growth af... 24657568
HL-60(TB) IC50 = 290.0 nM 6.54 Antileukemic activity against human HL-60(TB) cells assessed as inhibition of tu... 24657568
HeLa IC50 = 910.0 nM 6.04 Antiproliferative activity against human HeLa cells after 72 hrs by coulter coun... 24657568
L1210 IC50 = 1230.0 nM 5.91 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 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