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Compound Detail

CHEMBL5197170

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CC(C)n1cc(-c2ccnc3[nH]c(C4CCN(CC(=O)N5CCCCC5)CC4)cc23)ccc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5197170
Phase Preclinical
Structure Type MOL
InChI Key GLYHKPNATCXTDU-UHFFFAOYSA-N
7
Targets
13
Activities
3
Assay Types
8
PK Parameters
10
Publications
0
Known Names

Molecular Properties

461.6
MW (Da)
4.16
ALogP
5
HBA
1
HBD
74.2
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H35N5O2
MW 461.61
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.05

Activity Summary

IC50 11 meas. best 8.1
EC50 1 meas. best 7.68
Kd 1 meas. best 9.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 9
CHEMBL3116
 Kd 9.67 9.67 0.2 1
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 8.1 7.67 8.0 2
Caspase-3/Caspase-7
CHEMBL3430905
 EC50 7.68 7.68 21.0 1
Cyclin-dependent kinase 12
CHEMBL3559692
 IC50 7.26 6.405 55.0 2
Cyclin-dependent kinase 1
CHEMBL308
 IC50 6.85 6.0 140.0 2
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 6.4 5.6 400.0 2
Cyclin-dependent kinase 2
CHEMBL301
 IC50 6.14 5.53 720.0 2
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 5.8 5.8 1600.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 159.0 mL.min-1.kg-1 Rattus norvegicus
CL 59.0 mL.min-1.kg-1 Mus musculus
Ka 9.42 /uM/s Homo sapiens
T1/2 1.7 hr Rattus norvegicus
T1/2 1.0 hr Mus musculus
T1/2 0.096 hr Homo sapiens
Vd 8.1 L.kg-1 Rattus norvegicus
Vd 1.5 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 9 Kd = 0.213 nM 9.67 Binding affinity to CDK9 (unknown origin) assessed as dissociation constant by S... 34647738
Cyclin-dependent kinase 9 IC50 = 8.0 nM 8.1 Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preinc... 34647738
Caspase-3/Caspase-7 EC50 = 21.0 nM 7.68 Activation of caspase 3/7 in human MV4-11 cells incubated for 6 hrs by Caspase-G... 34647738
Cyclin-dependent kinase 12 IC50 = 55.0 nM 7.26 Inhibition of CDK12 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate prein... 34647738
Cyclin-dependent kinase 9 IC50 = 57.0 nM 7.24 Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA polymerase I... 34647738
Cyclin-dependent kinase 1 IC50 = 140.0 nM 6.85 Inhibition of CDK1 (unknown origin) using 5FAM-RRRFRPASPLRGPPK-COOH as substrate... 34647738
Cyclin-dependent kinase 7 IC50 = 400.0 nM 6.4 Inhibition of CDK7 (unknown origin) using 5FAM-YSPTSPSYSPTSPSYSPTSPSKKKK-NH2 as ... 34647738
Cyclin-dependent kinase 2 IC50 = 720.0 nM 6.14 Inhibition of CDK2 (unknown origin) using FL-Ahx-QSPKKG-CONH2 as substrate prein... 34647738
Glycogen synthase kinase-3 beta IC50 = 1600.0 nM 5.8 Inhibition of full length human GSK3beta in the presence of ATP at Km concentrat... 34647738
Cyclin-dependent kinase 12 IC50 = 2800.0 nM 5.55 Inhibition of CDK12 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate prein... 34647738
Cyclin-dependent kinase 1 IC50 = 7100.0 nM 5.15 Inhibition of CDK1 (unknown origin) using 5FAM-RRRFRPASPLRGPPK-COOH as substrate... 34647738
Cyclin-dependent kinase 2 IC50 = 12000.0 nM 4.92 Inhibition of CDK2 (unknown origin) using FL-Ahx-QSPKKG-CONH2 as substrate prein... 34647738
Cyclin-dependent kinase 7 IC50 = 16000.0 nM 4.8 Inhibition of CDK7 (unknown origin) using 5FAM-YSPTSPSYSPTSPSYSPTSPSKKKK-NH2 as ... 34647738

Literature References

PubMed DOI Target Context # Activities
34647738 10.1021/acs.jmedchem.1c01249 ADMET 15
34647738 10.1021/acs.jmedchem.1c01249 Cyclin-dependent kinase 9 11
34647738 10.1021/acs.jmedchem.1c01249 Cyclin-dependent kinase 1 4
34647738 10.1021/acs.jmedchem.1c01249 Cyclin-dependent kinase 2 4
34647738 10.1021/acs.jmedchem.1c01249 Cyclin-dependent kinase 7 4
34647738 10.1021/acs.jmedchem.1c01249 No relevant target 3
34647738 10.1021/acs.jmedchem.1c01249 Cyclin-dependent kinase 12 2
34647738 10.1021/acs.jmedchem.1c01249 Caspase-3/Caspase-7 1
34647738 10.1021/acs.jmedchem.1c01249 Cyclin-dependent kinase 6 1
34647738 10.1021/acs.jmedchem.1c01249 Glycogen synthase kinase-3 beta 1

Data from ChEMBL 36 via Core Engine