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Compound Detail

CHEMBL3393621

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O=C(c1ccccc1O)c1[nH]c(Cl)c(Cl)c1-n1c(C(=O)c2ccccc2O)cc(Cl)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3393621
Phase Preclinical
Structure Type MOL
InChI Key QYPJBTMRYKRTFG-UHFFFAOYSA-N
7
Targets
16
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

510.2
MW (Da)
6.29
ALogP
5
HBA
3
HBD
95.3
PSA (Ų)
0.28
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H12Cl4N2O4
MW 510.16
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.14

Activity Summary

IC50 15 meas. best 5.7
Ki 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 Ki 8.0 8.0 10.1 1
RS4-11
CHEMBL2366159
 IC50 5.7 5.7 2000.0 1
HCT-116
CHEMBL394
 IC50 5.06 5.06 8800.0 1
Induced myeloid leukemia cell differentiation protein Mcl-1/Bcl-2-like protein 11
CHEMBL3430887
 IC50 5.05 4.975 8900.0 4
Induced myeloid leukemia cell differentiation protein Mcl-1 homolog
CHEMBL5768
 IC50 5.0 5.0 10000.0 4
Bcl-xL/Bcl-2-like protein 11
CHEMBL3883287
 IC50 4.92 4.8025 12000.0 4
HeLa
CHEMBL399
 IC50 4.7 4.7 20000.0 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 Ki = 10.1 nM 8.0 Inhibition of MCl-1 (unknown origin) 31129454
RS4-11 IC50 = 2000.0 nM 5.7 Cytotoxicity against human RS4:11 cells assessed as reduction in cell viability ... 29407973
HCT-116 IC50 = 8800.0 nM 5.06 Anticancer activity against human HCT-116 cells assessed as cell growth inhibiti... 36058089
Induced myeloid leukemia cell differentiation protein Mcl-1/Bcl-2-like protein 11 IC50 = 8900.0 nM 5.05 Inhibition of Mcl1/Bim (unknown origin) by ELISA 25437618
Induced myeloid leukemia cell differentiation protein Mcl-1/Bcl-2-like protein 11 IC50 = 8900.0 nM 5.05 Inhibition of Mcl-1/Bim (unknown origin) by ELISA method 33333396
Induced myeloid leukemia cell differentiation protein Mcl-1 homolog IC50 = 10000.0 nM 5.0 Inhibition of biotinylated Bim BH3 peptide binding to recombinant GST-tagged mou... -
Induced myeloid leukemia cell differentiation protein Mcl-1 homolog IC50 = 10100.0 nM 5.0 Inhibition of biotinylated Bim BH3 peptide binding to GST-tagged mouse Mcl-1 exp... 27749061
Induced myeloid leukemia cell differentiation protein Mcl-1 homolog IC50 = 10100.0 nM 5.0 Inhibition of biotin labelled Bid-BH3 binding to N-terminal truncated 151/C-term... 29407973
Induced myeloid leukemia cell differentiation protein Mcl-1 homolog IC50 = 10100.0 nM 5.0 Inhibition of biotinylated Bim BH3 peptide binding to GST-tagged mouse MCL1 expr... 34228434
Bcl-xL/Bcl-2-like protein 11 IC50 = 12000.0 nM 4.92 Inhibition of Bcl-xL/Bim (unknown origin) by ELISA method 33333396
Induced myeloid leukemia cell differentiation protein Mcl-1/Bcl-2-like protein 11 IC50 = 12700.0 nM 4.9 Inhibition of Mcl-1/Bim (unknown origin) by ELISA method 33333396
Induced myeloid leukemia cell differentiation protein Mcl-1/Bcl-2-like protein 11 IC50 = 12500.0 nM 4.9 Inhibition of Mcl-1/Bim (unknown origin) by ELISA method 33333396
Bcl-xL/Bcl-2-like protein 11 IC50 = 16400.0 nM 4.79 Inhibition of Bcl-xL/Bim (unknown origin) by ELISA 25437618
Bcl-xL/Bcl-2-like protein 11 IC50 = 16400.0 nM 4.79 Inhibition of Bcl-xL/Bim (unknown origin) by ELISA method 33333396
Bcl-xL/Bcl-2-like protein 11 IC50 = 19700.0 nM 4.71 Inhibition of Bcl-xL/Bim (unknown origin) by ELISA method 33333396
HeLa IC50 = 20000.0 nM 4.7 Cytotoxicity against human HeLa cells assessed as reduction in cell viability af... 29407973

Literature References

PubMed DOI Target Context # Activities
33333396 10.1016/j.ejmech.2020.113038 Induced myeloid leukemia cell differentiation protein Mcl-1/Bcl-2-like protein 11 3
33333396 10.1016/j.ejmech.2020.113038 Bcl-xL/Bcl-2-like protein 11 3
25437618 10.1016/j.ejmech.2014.11.035 Bcl-xL/Bcl-2-like protein 11 1
25437618 10.1016/j.ejmech.2014.11.035 Induced myeloid leukemia cell differentiation protein Mcl-1/Bcl-2-like protein 11 1
- 10.1039/C5MD00582E Induced myeloid leukemia cell differentiation protein Mcl-1 homolog 1
27749061 10.1021/acs.jmedchem.5b01888 Induced myeloid leukemia cell differentiation protein Mcl-1 homolog 1
27749061 10.1021/acs.jmedchem.5b01888 Unchecked 1
29407973 10.1016/j.ejmech.2018.01.076 RS4-11 1
29407973 10.1016/j.ejmech.2018.01.076 HeLa 1
29407973 10.1016/j.ejmech.2018.01.076 Bcl-2-like protein 1 1
29407973 10.1016/j.ejmech.2018.01.076 Induced myeloid leukemia cell differentiation protein Mcl-1 homolog 1
31129454 10.1016/j.ejmech.2019.05.019 Induced myeloid leukemia cell differentiation protein Mcl-1 1
34228434 10.1021/acs.jmedchem.1c00690 Induced myeloid leukemia cell differentiation protein Mcl-1 homolog 1
34228434 10.1021/acs.jmedchem.1c00690 Bcl-2-like protein 1 1
36058089 10.1016/j.ejmech.2022.114700 Staphylococcus aureus 1
36058089 10.1016/j.ejmech.2022.114700 HCT-116 1

Data from ChEMBL 36 via Core Engine