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Compound Detail

CHEMBL4753256

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

Basic Information

ChEMBL ID CHEMBL4753256
Phase Preclinical
Structure Type MOL
InChI Key KZJSUGHOGMRTFQ-JQXSQYPDSA-N
2
Targets
9
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names

Molecular Properties

415.9
MW (Da)
3.42
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 -1.09

Activity Summary

IC50 7 meas. best 7.58
EC50 2 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK9/cyclin T1
CHEMBL2111389
 IC50 7.58 7.575 26.0 2
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 7.58 7.45 26.0 5
Cyclin-dependent kinase 9
CHEMBL3116
 EC50 7.11 7.075 77.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 13.0 mL.min-1.g-1 Homo sapiens
CL 18.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK9/cyclin T1 IC50 = 26.0 nM 7.58 Inhibition of recombinant full length human N-terminal GST-fused CDK9 (1 to 372 ... 33306391
Cyclin-dependent kinase 9 IC50 = 26.0 nM 7.58 Kinase Assay (High ATP Concentration): Activity of CDK9 was determined in-vitro ... -
CDK9/cyclin T1 IC50 = 27.0 nM 7.57 Inhibition of recombinant full length human N-terminal GST-fused CDK9 (1 to 372 ... 33306391
Cyclin-dependent kinase 9 IC50 = 27.0 nM 7.57 Kinase Assay (High ATP Concentration): Activity of CDK9 was determined in-vitro ... -
Cyclin-dependent kinase 9 IC50 = 28.0 nM 7.55 Kinase Assay (High ATP Concentration): Activity of CDK9 was determined in-vitro ... -
Cyclin-dependent kinase 9 IC50 = 36.0 nM 7.44 Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA Polymerase 2... 33306391
Cyclin-dependent kinase 9 EC50 = 77.0 nM 7.11 Inhibition of CDK9 in human MV4-11 cells assessed as induction of caspase-3/7 ac... 33306391
Cyclin-dependent kinase 9 IC50 = 77.0 nM 7.11 Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA Polymerase 2... 33306391
Cyclin-dependent kinase 9 EC50 = 92.0 nM 7.04 Inhibition of CDK9 in human MV4-11 cells assessed as induction of caspase-3/7 ac... 33306391

Literature References

PubMed DOI Target Context # Activities
33306391 10.1021/acs.jmedchem.0c01754 No relevant target 4
33306391 10.1021/acs.jmedchem.0c01754 ADMET 4
33306391 10.1021/acs.jmedchem.0c01754 Cyclin-dependent kinase 9 4
33306391 10.1021/acs.jmedchem.0c01754 CDK9/cyclin T1 2

Data from ChEMBL 36 via Core Engine