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Compound Detail

CHEMBL4462530

ZEMIRCICLIB
🧪 Phase II
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🧪 Phase II
CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(Cl)cn2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4462530
Name ZEMIRCICLIB
Phase Phase II
Structure Type MOL
InChI Key AVIWDYSJSPOOAR-LSDHHAIUSA-N

Known Names

Azd 4573 Azd-4573 Azd4573 Zemirciclib
23
Targets
24
Activities
3
Assay Types
14
PK Parameters
20
Publications
4
Known Names
2
Indications

Molecular Properties

429.9
MW (Da)
3.81
ALogP
5
HBA
2
HBD
88.9
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Stem -ciclib

Extended Properties

Molecular Formula C22H28ClN5O2
MW 429.95
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.92

Indications

Neoplasms Neoplasms

Activity Summary

IC50 22 meas. best 8.22
EC50 1 meas. best 7.86
Kd 1 meas. best 10.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK9/cyclin T1
CHEMBL2111389
 Kd 10.05 10.05 0.1 1
MM1.S
CHEMBL4296471
 IC50 8.22 8.22 6.0 1
4T1
CHEMBL612589
 IC50 8.08 8.08 8.3 1
BT-549
CHEMBL614072
 IC50 8.02 8.02 9.6 1
MDA-MB-468
CHEMBL614335
 IC50 7.87 7.87 13.6 1
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 7.87 7.87 13.4 1
Cyclin-dependent kinase 9
CHEMBL3116
 EC50 7.86 7.86 13.7 1
Unchecked
CHEMBL612545
 IC50 7.65 7.65 22.4 1
Cyclin-dependent kinase 3
CHEMBL4442
 IC50 7.64 7.64 23.0 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 7.28 7.28 52.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 6.93 6.93 117.0 1
Glycogen synthase kinase-3 alpha
CHEMBL2850
 IC50 6.73 6.73 187.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 6.61 6.61 247.0 1
Cyclin-dependent kinase 6
CHEMBL2508
 IC50 6.44 6.44 363.0 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 6.43 6.43 370.0 1
Cyclin-dependent kinase 4
CHEMBL331
 IC50 6.3 6.3 499.0 1
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 5.96 5.96 1100.0 1
Cyclin-dependent kinase 5
CHEMBL4036
 IC50 5.9 5.9 1270.0 1
CDK7/Cyclin H/MNAT1
CHEMBL3038473
 IC50 5.86 5.86 1370.0 1
Mitogen-activated protein kinase 8
CHEMBL2276
 IC50 5.55 5.55 2800.0 1
Casein kinase I isoform gamma-1
CHEMBL2426
 IC50 5.26 5.26 5520.0 1
Casein kinase I isoform gamma-2
CHEMBL2543
 IC50 5.18 5.18 6660.0 1
CDK12/Cyclin K
CHEMBL4106169
 IC50 5.09 5.09 8070.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 5.06 5.06 8620.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 19.0 mL.min-1.kg-1 Macaca fascicularis
CL 16.0 mL.min-1.kg-1 Canis lupus familiaris
CL 55.0 mL.min-1.kg-1 Mus musculus
CL 50.0 mL.min-1.g-1 Homo sapiens
CL 71.0 mL.min-1.kg-1 Rattus norvegicus
Ka 7.95 /uM/s Homo sapiens
T1/2 0.89 hr Macaca fascicularis
T1/2 0.66 hr Canis lupus familiaris
T1/2 0.18 hr Mus musculus
T1/2 0.18 hr Rattus norvegicus
T1/2 0.27 hr Homo sapiens
T1/2 1.0 hr Rattus norvegicus
T1/2 1.0 hr Canis lupus familiaris
T1/2 1.0 hr Macaca mulatta

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK9/cyclin T1 Kd = 0.0894 nM 10.05 Binding affinity to human CDK9/CyclinT assessed as equilibrium dissociation cons... 33306391
MM1.S IC50 = 6.03 nM 8.22 Inhibition of cell viability in human MM1.S cells incubated for 4 days by WST-8 ... 38885173
4T1 IC50 = 8.29 nM 8.08 Inhibition of cell viability in mouse 4T1 cells incubated for 4 days by WST-8 as... 38885173
BT-549 IC50 = 9.57 nM 8.02 Inhibition of cell viability in human BT-549 cells incubated for 4 days by WST-8... 38885173
Cyclin-dependent kinase 9 IC50 = 13.4 nM 7.87 Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA Polymerase 2... 33306391
MDA-MB-468 IC50 = 13.57 nM 7.87 Inhibition of cell viability in human MDA-MB-468 cells incubated for 4 days by W... 38885173
Cyclin-dependent kinase 9 EC50 = 13.7 nM 7.86 Inhibition of CDK9 in human MV4-11 cells assessed as induction of caspase-3/7 ac... 33306391
Unchecked IC50 = 22.35 nM 7.65 Inhibition of cell viability in human MINO cells incubated for 4 days by WST-8 a... 38885173
Cyclin-dependent kinase 3 IC50 = 23.0 nM 7.64 Inhibition of CDK3 (unknown origin) in presence of 5 mM ATP 33306391
Cyclin-dependent kinase 2/cyclin E1 IC50 = 52.0 nM 7.28 Inhibition of recombinant full length human CDK2/CyclinE expressed in insect cel... 33306391
Cyclin-dependent kinase 1/cyclin B1 IC50 = 117.0 nM 6.93 Inhibition of recombinant full length human His-tagged CDK1/CyclinB expressed in... 33306391
Glycogen synthase kinase-3 alpha IC50 = 187.0 nM 6.73 Inhibition of GSK3alpha (unknown origin) in presence of 5 mM ATP 33306391
Glycogen synthase kinase-3 beta IC50 = 247.0 nM 6.61 Inhibition of GSK3beta (unknown origin) in presence of 5 mM ATP 33306391
Cyclin-dependent kinase 6 IC50 = 363.0 nM 6.44 Inhibition of CDK6 (unknown origin) in presence of 5 mM ATP 33306391
Cyclin-dependent kinase 1 IC50 = 370.0 nM 6.43 Inhibition of CDK1 in human MCF7 cells assessed as reduction in PP1alpha phospho... 32866383
Cyclin-dependent kinase 4 IC50 = 499.0 nM 6.3 Inhibition of CDK4 (unknown origin) in presence of 5 mM ATP 33306391
Cyclin-dependent kinase 7 IC50 = 1100.0 nM 5.96 Inhibition of CDK7 in human MCF7 cells assessed as RNA polymerase2 phosphorylati... 32866383
Cyclin-dependent kinase 5 IC50 = 1270.0 nM 5.9 Inhibition of CDK5 (unknown origin) in presence of 5 mM ATP 33306391
CDK7/Cyclin H/MNAT1 IC50 = 1370.0 nM 5.86 Inhibition of recombinant full length human CDK7/cyclinH1/MAT1 expressed in inse... 33306391
Mitogen-activated protein kinase 8 IC50 = 2800.0 nM 5.55 Inhibition of JNK1 (unknown origin) in presence of 5 mM ATP 33306391

Literature References

PubMed DOI Target Context # Activities
33306391 10.1021/acs.jmedchem.0c01754 ADMET 24
33306391 10.1021/acs.jmedchem.0c01754 Unchecked 14
33306391 10.1021/acs.jmedchem.0c01754 Cyclin-dependent kinase 9 12
33306391 10.1021/acs.jmedchem.0c01754 CDK9/cyclin T1 5
33306391 10.1021/acs.jmedchem.0c01754 No relevant target 4
35235745 10.1021/acs.jmedchem.1c02190 Unchecked 4
33306391 10.1021/acs.jmedchem.0c01754 Mitogen-activated protein kinase 8 3
32866383 10.1021/acs.jmedchem.0c00744 ADMET 3
33306391 10.1021/acs.jmedchem.0c01754 Dual specificity tyrosine-phosphorylation-regulated kinase 2 3
33306391 10.1021/acs.jmedchem.0c01754 Glycogen synthase kinase-3 alpha 3
33306391 10.1021/acs.jmedchem.0c01754 Glycogen synthase kinase-3 beta 3
33306391 10.1021/acs.jmedchem.0c01754 MV4-11 3
33306391 10.1021/acs.jmedchem.0c01754 NOMO-1 3
33306391 10.1021/acs.jmedchem.0c01754 Casein kinase I isoform gamma-1 2
32866383 10.1021/acs.jmedchem.0c00744 CDK9/cyclin T1 2
31477350 10.1016/j.bmcl.2019.126637 Cyclin-dependent kinase 9 1
33306391 10.1021/acs.jmedchem.0c01754 Mitogen-activated protein kinase 15 1
38885173 10.1021/acs.jmedchem.4c00233 MM1.S 1
33306391 10.1021/acs.jmedchem.0c01754 Mitogen-activated protein kinase kinase kinase kinase 4 1
33306391 10.1021/acs.jmedchem.0c01754 Insulin receptor 1

Data from ChEMBL 36 via Core Engine