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Compound Detail

CHEMBL2333148

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N#C/C(=C\C=C\c1ccccc1)C(=O)NCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2333148
Phase Preclinical
Structure Type MOL
InChI Key RUZVBNIIMZBGQA-NTIJCTKGSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

288.4
MW (Da)
3.47
ALogP
2
HBA
1
HBD
52.9
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16N2O
MW 288.35
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.66

Activity Summary

IC50 4 meas. best 6.42
Kd 3 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 Kd 6.8 6.2567 158.5 3
NCI-H23
CHEMBL614997
 IC50 6.42 6.42 380.0 1
H22
CHEMBL614998
 IC50 5.5 5.5 3200.0 1
MCF7
CHEMBL387
 IC50 5.27 5.27 5400.0 1
HL-60
CHEMBL383
 IC50 4.33 4.33 47200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Induced myeloid leukemia cell differentiation protein Mcl-1 Kd = 158.49 nM 6.8 Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia c... 23220642
Induced myeloid leukemia cell differentiation protein Mcl-1 Kd = 160.0 nM 6.8 Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia c... 23220642
NCI-H23 IC50 = 380.0 nM 6.42 Induction of apoptosis in human NCI-H23 cells after 48 hrs by annexin V flow cyt... 23220642
H22 IC50 = 3200.0 nM 5.5 Induction of apoptosis in mouse H22 cells after 48 hrs by annexin V flow cytomet... 23220642
MCF7 IC50 = 5400.0 nM 5.27 Induction of apoptosis in human MCF7 cells after 48 hrs by annexin V flow cytome... 23220642
Induced myeloid leukemia cell differentiation protein Mcl-1 Kd = 6720.0 nM 5.17 Binding affinity to his-tagged Mcl-1 R263A mutant (unknown origin) expressed in ... 23220642
HL-60 IC50 = 47200.0 nM 4.33 Induction of apoptosis in human HL60 cells after 48 hrs by annexin V flow cytome... 23220642

Literature References

PubMed DOI Target Context # Activities
23220642 10.1016/j.ejmech.2012.10.050 Induced myeloid leukemia cell differentiation protein Mcl-1 4
23220642 10.1016/j.ejmech.2012.10.050 No relevant target 2
23220642 10.1016/j.ejmech.2012.10.050 NCI-H23 2
23220642 10.1016/j.ejmech.2012.10.050 HL-60 1
23220642 10.1016/j.ejmech.2012.10.050 MCF7 1
23220642 10.1016/j.ejmech.2012.10.050 H22 1
23220642 10.1016/j.ejmech.2012.10.050 Apoptosis regulator Bcl-2 1

Data from ChEMBL 36 via Core Engine