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Compound Detail

CHEMBL2391219

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COc1cc(/C=C2/CN(C(=O)CC(=O)N3C/C(=C\c4cc(OC)c(OC)c(OC)c4)C(=O)/C(=C/c4cc(OC)c(OC)c(OC)c4)C3)C/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2391219
Phase Preclinical
Structure Type MOL
InChI Key QLNANJCYEUJJIT-SWARJESASA-N
13
Targets
16
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

979.0
MW (Da)
6.64
ALogP
16
HBA
0
HBD
185.5
PSA (Ų)
0.08
QED
3
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C53H58N2O16
MW 979.04
Aromatic Rings 4
Heavy Atoms 71
NP-Likeness -0.02

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
HCT-116
CHEMBL394
 IC50 7.7 7.7 20.0 1
K562
CHEMBL385
 IC50 7.52 7.52 30.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.52 7.335 30.0 4
HT-29
CHEMBL384
 IC50 7.4 7.4 40.0 1
HL-60(TB)
CHEMBL4296429
 IC50 7.4 7.4 40.0 1
KM12
CHEMBL614709
 IC50 7.4 7.4 40.0 1
SW-620
CHEMBL612262
 IC50 7.3 7.3 50.0 1
COLO 205
CHEMBL614561
 IC50 7.22 7.22 60.0 1
HCC 2998
CHEMBL613855
 IC50 7.0 7.0 100.0 1
L1210
CHEMBL386
 IC50 6.67 6.67 214.0 1
HeLa
CHEMBL399
 IC50 6.67 6.67 216.0 1
CCRF-CEM
CHEMBL382
 IC50 6.55 6.55 284.0 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
HCT-116 IC50 = 20.0 nM 7.7 Cytotoxicity against human HCT116 cells after 48 hrs by sulforhodamine B assay 23644215
NON-PROTEIN TARGET IC50 = 30.0 nM 7.52 Cytotoxicity against human HCT15 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
HT-29 IC50 = 40.0 nM 7.4 Cytotoxicity against human HT-29 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
HL-60(TB) IC50 = 40.0 nM 7.4 Antileukemic activity against human HL-60(TB) cells assessed as inhibition of tu... 24657568
NON-PROTEIN TARGET IC50 = 50.0 nM 7.3 Cytotoxicity against human NCI60 cells assessed as inhibition of tumor growth af... 24657568
SW-620 IC50 = 50.0 nM 7.3 Cytotoxicity against human SW620 cells assessed as inhibition of tumor growth af... 24657568
NON-PROTEIN TARGET IC50 = 50.0 nM 7.3 Antileukemic activity against human RPMI8226 cells assessed as inhibition of tum... 24657568
NON-PROTEIN TARGET IC50 = 60.0 nM 7.22 Antiproliferative activity against human Molt4/C8 cells after 72 hrs by coulter ... 24657568
COLO 205 IC50 = 60.0 nM 7.22 Cytotoxicity against human COLO205 cells assessed as inhibition of tumor growth ... 24657568
HCC 2998 IC50 = 100.0 nM 7.0 Cytotoxicity against human HCC2998 cells assessed as inhibition of tumor growth ... 24657568
HeLa IC50 = 216.0 nM 6.67 Antiproliferative activity against human HeLa cells after 72 hrs by coulter coun... 24657568
L1210 IC50 = 214.0 nM 6.67 Antiproliferative activity against mouse L1210 cells after 72 hrs by coulter cou... 24657568
CCRF-CEM IC50 = 284.0 nM 6.55 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 4
24657568 10.1016/j.ejmech.2014.03.009 CCRF-CEM 3
24657568 10.1016/j.ejmech.2014.03.009 HeLa 3
24657568 10.1016/j.ejmech.2014.03.009 L1210 3
23644215 10.1016/j.ejmech.2013.03.055 HCT-116 2
23644215 10.1016/j.ejmech.2013.03.055 HT-29 2
24657568 10.1016/j.ejmech.2014.03.009 COLO 205 2
24657568 10.1016/j.ejmech.2014.03.009 HCC 2998 2
24657568 10.1016/j.ejmech.2014.03.009 KM12 2
24657568 10.1016/j.ejmech.2014.03.009 SW-620 2
24657568 10.1016/j.ejmech.2014.03.009 HL-60(TB) 2
24657568 10.1016/j.ejmech.2014.03.009 K562 2
24657568 10.1016/j.ejmech.2014.03.009 SR 2
24657568 10.1016/j.ejmech.2014.03.009 MOLT-4 2
24657568 10.1016/j.ejmech.2014.03.009 HCT-15 1
24657568 10.1016/j.ejmech.2014.03.009 RPMI-8226 1

Data from ChEMBL 36 via Core Engine