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Compound Detail

CHEMBL4297482

AZD-5991
Phase I
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Phase I
Cc1c2c(nn1C)CSCc1cc(n(C)n1)CSc1cc(c3ccccc3c1)OCCCc1c(C(=O)O)n(C)c3c-2c(Cl)ccc13
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4297482
Name AZD-5991
Phase Phase I
Structure Type MOL
InChI Key KBQCEQAXHPIRTF-UHFFFAOYSA-N

Known Names

Azd 5991 Azd-5991 Azd5991
12
Targets
29
Activities
3
Assay Types
4
PK Parameters
20
Publications
3
Known Names
1
Indications

Molecular Properties

672.3
MW (Da)
8.18
ALogP
9
HBA
1
HBD
87.1
PSA (Ų)
0.19
QED
2
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Extended Properties

Molecular Formula C35H34ClN5O3S2
MW 672.28
Aromatic Rings 6
Heavy Atoms 46
NP-Likeness -0.53

Indications

Leukemia, Myeloid, Acute

Activity Summary

IC50 16 meas. best 9.15
Ki 7 meas. best 10.48
EC50 6 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 10.48 10.48 0.0 1
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 Ki 9.77 9.728 0.2 5
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 9.15 8.356 0.7 5
Unchecked
CHEMBL612545
 IC50 8.15 8.15 7.0 1
AMO1
CHEMBL4523558
 EC50 7.64 7.64 22.9 1
MV4-11
CHEMBL613835
 EC50 7.62 7.54 24.0 2
MV4-11
CHEMBL613835
 IC50 7.62 7.62 24.0 1
NCI-H929
CHEMBL4296391
 EC50 7.5 7.5 31.7 1
MOLP-8
CHEMBL5308502
 EC50 7.48 7.48 33.0 1
NCI-H929
CHEMBL4296391
 IC50 7.44 7.44 36.0 1
Bcl-2-like protein 1
CHEMBL4625
 IC50 7.44 5.94 36.0 2
NCI-H23
CHEMBL614997
 IC50 6.72 6.72 190.0 1
NCI-H23
CHEMBL614997
 EC50 6.72 6.72 190.0 1
Cytochrome P450 2C8
CHEMBL3721
 IC50 5.4 5.4 3981.1 1
Apoptosis regulator Bcl-2
CHEMBL4860
 IC50 4.7 4.7 20000.0 1
K562
CHEMBL385
 IC50 4.53 4.53 29600.0 1
SK-BR-3
CHEMBL613834
 IC50 4.52 4.52 30000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 10.0 mL.min-1.g-1 Homo sapiens
CL 85.0 mL.min-1.g-1 Mus musculus
Fu 0.0003 - Homo sapiens
Fu 0.0001 - Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.033 nM 10.48 Inhibition of terbium-labelled Mcl-1 (unknown origin)/Bim BH3 peptide (H3N-(C/Cy... 37114951
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 0.17 nM 9.77 Binding affinity to N-terminal GST-tagged human Mcl-1 expressed in Escherichia c... 38597264
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 0.17 nM 9.77 Inhibition of N-terminal GST-tagged MCl-1 (unknown origin) expressed in Escheric... 31129454
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 0.2 nM 9.7 Displacement of Fluor 647-labeled BIM peptide from N-terminal GST-tagged MCL-1 (... 37465311
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 0.2 nM 9.7 Inhibition of N-terminal GST-tagged Mcl-1 (171 to 327 residues) (unknown origin)... 33253879
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 0.2 nM 9.7 Inhibition of N-terminal GST-tagged-Mcl1 (E171 to G327) (unknown origin) express... 31580668
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 0.7 nM 9.15 Inhibition of Fluor 647-labeled Bim peptide C binding to human N-terminal GST-ta... 34228434
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 0.7 nM 9.15 Inhibition of N-terminal GST-tagged Mcl-1 (171 to 327 residues) (unknown origin)... 33253879
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 0.72 nM 9.14 Inhibition of N-terminal GST-tagged human Mcl-1expressed in Escherichia coli by ... 38597264
Unchecked IC50 = 7.0 nM 8.15 Inhibition of Mcl-1 by fluorescence polarization (FP) assay: The relative bindin... -
AMO1 EC50 = 22.9 nM 7.64 Antiproliferative activity against human AMO1 cells assessed as reduction in cel... 38597264
MV4-11 EC50 = 24.0 nM 7.62 Antiproliferative activity against human MV4-11 cells assessed as reduction in c... 38597264
MV4-11 IC50 = 24.0 nM 7.62 Antiproliferative activity against human MV4-11 cells assessed as decrease in ce... 34342996
NCI-H929 EC50 = 31.7 nM 7.5 Antiproliferative activity against human NCI-H929 cells assessed as reduction in... 38597264
MOLP-8 EC50 = 33.0 nM 7.48 Antiproliferative activity against human MOLP8 cells assessed as reduction in ce... 38597264
MV4-11 EC50 = 34.9 nM 7.46 Antiproliferative activity against human MV4-11 cells assessed as reduction in c... 38597264
Bcl-2-like protein 1 IC50 = 36.0 nM 7.44 Inhibition of N-terminal GST-tagged Bcl-xL (1 to 209 residues) (unknown origin) ... 33253879
NCI-H929 IC50 = 36.0 nM 7.44 Antiproliferative activity against human NCI-H929 cells assessed as decrease in ... 34342996
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 67.0 nM 7.17 Biochemical binding TR-FRET assay: The assay was constructed such that GST tagge... -
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 67.0 nM 7.17 Biochemical binding TR-FRET assay: The assay was constructed such that GST tagge... -

Literature References

PubMed DOI Target Context # Activities
37114951 10.1021/acs.jmedchem.2c01953 ADMET 8
37114951 10.1021/acs.jmedchem.2c01953 No relevant target 4
38597264 10.1021/acs.jmedchem.3c01998 Induced myeloid leukemia cell differentiation protein Mcl-1 3
34342996 10.1021/acs.jmedchem.1c00682 MV4-11 3
38597264 10.1021/acs.jmedchem.3c01998 MV4-11 2
33253879 10.1016/j.bmcl.2020.127717 Induced myeloid leukemia cell differentiation protein Mcl-1 2
34228434 10.1021/acs.jmedchem.1c00690 Apoptosis regulator Bcl-2 1
38597264 10.1021/acs.jmedchem.3c01998 NCI-H929 1
33253879 10.1016/j.bmcl.2020.127717 Bcl-2-like protein 2 1
33253879 10.1016/j.bmcl.2020.127717 Bcl-2-related protein A1 1
33253879 10.1016/j.bmcl.2020.127717 Bcl-2-like protein 1 1
33253879 10.1016/j.bmcl.2020.127717 Apoptosis regulator Bcl-2 1
31580668 10.1021/acs.jmedchem.9b00983 Induced myeloid leukemia cell differentiation protein Mcl-1 1
34228434 10.1021/acs.jmedchem.1c00690 Bcl-2-like protein 1 1
34228434 10.1021/acs.jmedchem.1c00690 Induced myeloid leukemia cell differentiation protein Mcl-1 1
34342996 10.1021/acs.jmedchem.1c00682 K562 1
34342996 10.1021/acs.jmedchem.1c00682 NCI-H23 1
34342996 10.1021/acs.jmedchem.1c00682 SK-BR-3 1
34342996 10.1021/acs.jmedchem.1c00682 NCI-H929 1
34342996 10.1021/acs.jmedchem.1c00682 Induced myeloid leukemia cell differentiation protein Mcl-1 1

Data from ChEMBL 36 via Core Engine