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Compound Detail

CHEMBL4754399

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CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CCCC4)c(Cl)cn2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4754399
Phase Preclinical
Structure Type MOL
InChI Key AKIBGBJFUGFCIJ-LSDHHAIUSA-N
9
Targets
12
Activities
3
Assay Types
9
PK Parameters
18
Publications
0
Known Names

Molecular Properties

415.9
MW (Da)
3.57
ALogP
5
HBA
2
HBD
88.9
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26ClN5O2
MW 415.93
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.26

Activity Summary

IC50 10 meas. best 7.41
EC50 1 meas. best 6.89
Kd 1 meas. best 9.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK9/cyclin T1
CHEMBL2111389
 Kd 9.53 9.53 0.3 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 7.41 7.41 39.0 1
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 7.4 7.18 40.0 2
Cyclin-dependent kinase 3
CHEMBL4442
 IC50 7.08 7.08 84.0 1
Cyclin-dependent kinase 9
CHEMBL3116
 EC50 6.89 6.89 130.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 6.36 6.36 440.0 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 6.21 6.21 610.0 1
Cyclin-dependent kinase 4
CHEMBL331
 IC50 5.68 5.68 2100.0 1
Cyclin-dependent kinase 6
CHEMBL2508
 IC50 5.6 5.6 2500.0 1
Cyclin-dependent kinase 5
CHEMBL4036
 IC50 5.39 5.39 4100.0 1
CDK7/Cyclin H/MNAT1
CHEMBL3038473
 IC50 5.23 5.23 5900.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 17.0 mL.min-1.g-1 Homo sapiens
CL 65.0 mL.min-1.kg-1 Mus musculus
CL 78.0 mL.min-1.kg-1 Rattus norvegicus
CL 30.0 mL.min-1.kg-1 Canis lupus familiaris
Ka 8.93 /uM/s Homo sapiens
T1/2 0.5 hr Canis lupus familiaris
T1/2 0.25 hr Rattus norvegicus
T1/2 0.45 hr Mus musculus
T1/2 0.105 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK9/cyclin T1 Kd = 0.295 nM 9.53 Binding affinity to human CDK9/CyclinT assessed as equilibrium dissociation cons... 33306391
CDK9/cyclin T1 IC50 = 39.0 nM 7.41 Inhibition of recombinant full length human N-terminal GST-fused CDK9 (1 to 372 ... 33306391
Cyclin-dependent kinase 9 IC50 = 40.0 nM 7.4 Kinase Assay (High ATP Concentration): Activity of CDK9 was determined in-vitro ... -
Cyclin-dependent kinase 3 IC50 = 84.0 nM 7.08 Inhibition of CDK3 (unknown origin) in presence of 5 mM ATP 33306391
Cyclin-dependent kinase 9 IC50 = 110.0 nM 6.96 Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA Polymerase 2... 33306391
Cyclin-dependent kinase 9 EC50 = 130.0 nM 6.89 Inhibition of CDK9 in human MV4-11 cells assessed as induction of caspase-3/7 ac... 33306391
Cyclin-dependent kinase 1/cyclin B1 IC50 = 440.0 nM 6.36 Inhibition of recombinant full length human His-tagged CDK1/CyclinB expressed in... 33306391
Cyclin-dependent kinase 2/cyclin E1 IC50 = 610.0 nM 6.21 Inhibition of recombinant full length human CDK2/CyclinE expressed in insect cel... 33306391
Cyclin-dependent kinase 4 IC50 = 2100.0 nM 5.68 Inhibition of CDK4 (unknown origin) in presence of 5 mM ATP 33306391
Cyclin-dependent kinase 6 IC50 = 2500.0 nM 5.6 Inhibition of CDK6 (unknown origin) in presence of 5 mM ATP 33306391
Cyclin-dependent kinase 5 IC50 = 4100.0 nM 5.39 Inhibition of CDK5 (unknown origin) in presence of 5 mM ATP 33306391
CDK7/Cyclin H/MNAT1 IC50 = 5900.0 nM 5.23 Inhibition of recombinant full length human CDK7/cyclinH1/MAT1 expressed in inse... 33306391

Literature References

PubMed DOI Target Context # Activities
33306391 10.1021/acs.jmedchem.0c01754 ADMET 20
33306391 10.1021/acs.jmedchem.0c01754 Unchecked 8
33306391 10.1021/acs.jmedchem.0c01754 CDK9/cyclin T1 6
33306391 10.1021/acs.jmedchem.0c01754 No relevant target 4
33306391 10.1021/acs.jmedchem.0c01754 Cyclin-dependent kinase 9 3
33306391 10.1021/acs.jmedchem.0c01754 Cyclin-dependent kinase 1/cyclin B1 2
33306391 10.1021/acs.jmedchem.0c01754 Cyclin-dependent kinase 2/cyclin E1 1
33306391 10.1021/acs.jmedchem.0c01754 Cyclin-dependent kinase 3 1
33306391 10.1021/acs.jmedchem.0c01754 Cyclin-dependent kinase 4 1
33306391 10.1021/acs.jmedchem.0c01754 Cyclin-dependent kinase 5 1
33306391 10.1021/acs.jmedchem.0c01754 Cyclin-dependent kinase 6 1
33306391 10.1021/acs.jmedchem.0c01754 CDK7/Cyclin H/MNAT1 1
33306391 10.1021/acs.jmedchem.0c01754 CDK12/Cyclin K 1
33306391 10.1021/acs.jmedchem.0c01754 Glycogen synthase kinase-3 alpha 1
33306391 10.1021/acs.jmedchem.0c01754 Glycogen synthase kinase-3 beta 1
33306391 10.1021/acs.jmedchem.0c01754 CDK2/Cyclin A2 1
33306391 10.1021/acs.jmedchem.0c01754 Casein kinase I isoform gamma-1 1
33306391 10.1021/acs.jmedchem.0c01754 Dual specificity tyrosine-phosphorylation-regulated kinase 2 1

Data from ChEMBL 36 via Core Engine