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Compound Detail

CHEMBL2391221

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

Basic Information

ChEMBL ID CHEMBL2391221
Phase Preclinical
Structure Type MOL
InChI Key FNIGBPXAFMZPCJ-AXUCMBSASA-N
10
Targets
12
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

682.7
MW (Da)
5.36
ALogP
8
HBA
4
HBD
155.7
PSA (Ų)
0.16
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 C41H34N2O8
MW 682.73
Aromatic Rings 4
Heavy Atoms 51
NP-Likeness 0.01

Activity Summary

IC50 12 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.46 6.0567 350.0 3
HT-29
CHEMBL384
 IC50 6.34 6.34 460.0 1
SR
CHEMBL614300
 IC50 6.34 6.34 460.0 1
K562
CHEMBL385
 IC50 6.28 6.28 530.0 1
KM12
CHEMBL614709
 IC50 6.16 6.16 690.0 1
HCT-116
CHEMBL394
 IC50 6.14 6.14 720.0 1
SW-620
CHEMBL612262
 IC50 6.12 6.12 760.0 1
COLO 205
CHEMBL614561
 IC50 5.78 5.78 1660.0 1
HL-60(TB)
CHEMBL4296429
 IC50 5.76 5.76 1740.0 1
HCC 2998
CHEMBL613855
 IC50 5.76 5.76 1740.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 350.0 nM 6.46 Antileukemic activity against human RPMI8226 cells assessed as inhibition of tum... 24657568
HT-29 IC50 = 460.0 nM 6.34 Cytotoxicity against human HT-29 cells after 48 hrs by sulforhodamine B assay 23644215
SR IC50 = 460.0 nM 6.34 Antileukemic activity against human SR cells assessed as inhibition of tumor gro... 24657568
K562 IC50 = 530.0 nM 6.28 Antileukemic activity against human K562 cells assessed as inhibition of tumor g... 24657568
KM12 IC50 = 690.0 nM 6.16 Cytotoxicity against human KM12 cells assessed as inhibition of tumor growth aft... 24657568
HCT-116 IC50 = 720.0 nM 6.14 Cytotoxicity against human HCT116 cells after 48 hrs by sulforhodamine B assay 23644215
SW-620 IC50 = 760.0 nM 6.12 Cytotoxicity against human SW620 cells assessed as inhibition of tumor growth af... 24657568
NON-PROTEIN TARGET IC50 = 1170.0 nM 5.93 Cytotoxicity against human HCT15 cells assessed as inhibition of tumor growth af... 24657568
NON-PROTEIN TARGET IC50 = 1660.0 nM 5.78 Cytotoxicity against human NCI60 cells assessed as inhibition of tumor growth af... 24657568
COLO 205 IC50 = 1660.0 nM 5.78 Cytotoxicity against human COLO205 cells assessed as inhibition of tumor growth ... 24657568
HCC 2998 IC50 = 1740.0 nM 5.76 Cytotoxicity against human HCC2998 cells assessed as inhibition of tumor growth ... 24657568
HL-60(TB) IC50 = 1740.0 nM 5.76 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 3
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 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