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Compound Detail

CHEMBL4798156

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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 CHEMBL4798156
Phase Preclinical
Structure Type MOL
InChI Key AVIWDYSJSPOOAR-CABCVRRESA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

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 Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

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

Activity Summary

IC50 7 meas. best 8.4
EC50 1 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 8.4 7.4 4.0 4
Unchecked
CHEMBL612545
 IC50 7.89 7.89 13.0 1
MV4-11
CHEMBL613835
 IC50 7.86 7.86 13.7 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 6.54 6.54 290.0 1
Cyclin-dependent kinase 9
CHEMBL3116
 EC50 6.38 6.38 420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 9 IC50 = 4.0 nM 8.4 Inhibition of CDK9 (unknown origin) by ADP-Glo kinase assay 38564299
Cyclin-dependent kinase 9 IC50 = 7.0 nM 8.15 Kinase Assay (ATP Concentration at Km): Activity of CDK9 was determined in-vitro... -
Unchecked IC50 = 13.0 nM 7.89 Downregulation of RNAP2 phosphorylation at serine 2 residue in human MV4-11 cell... 38564299
MV4-11 IC50 = 13.7 nM 7.86 Antiproliferative activity against human MV4-11 cells assessed as reduction in c... 38564299
CDK9/cyclin T1 IC50 = 290.0 nM 6.54 Inhibition of recombinant full length human N-terminal GST-fused CDK9 (1 to 372 ... 33306391
Cyclin-dependent kinase 9 IC50 = 287.0 nM 6.54 Kinase Assay (High ATP Concentration): Activity of CDK9 was determined in-vitro ... -
Cyclin-dependent kinase 9 IC50 = 310.0 nM 6.51 Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA Polymerase 2... 33306391
Cyclin-dependent kinase 9 EC50 = 420.0 nM 6.38 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 Cyclin-dependent kinase 9 2
33306391 10.1021/acs.jmedchem.0c01754 CDK9/cyclin T1 1
38564299 10.1021/acs.jmedchem.4c00312 Cyclin-dependent kinase 9 1
38564299 10.1021/acs.jmedchem.4c00312 Unchecked 1
38564299 10.1021/acs.jmedchem.4c00312 MV4-11 1

Data from ChEMBL 36 via Core Engine