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Compound Detail

CHEMBL5198038

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

Basic Information

ChEMBL ID CHEMBL5198038
Phase Preclinical
Structure Type MOL
InChI Key HUUCUGRZFSMNOH-UHFFFAOYSA-N
7
Targets
8
Activities
2
Assay Types
3
PK Parameters
10
Publications
0
Known Names

Molecular Properties

421.6
MW (Da)
3.24
ALogP
5
HBA
1
HBD
74.2
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31N5O2
MW 421.55
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.12

Activity Summary

IC50 7 meas. best 7.6
EC50 1 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3/Caspase-7
CHEMBL3430905
 EC50 7.77 7.77 17.0 1
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 7.6 7.6 25.0 1
Cyclin-dependent kinase 12
CHEMBL3559692
 IC50 7.4 6.55 40.0 2
Cyclin-dependent kinase 1
CHEMBL308
 IC50 6.52 6.52 300.0 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 6.46 6.46 350.0 1
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 6.34 6.34 460.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 5.68 5.68 2100.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 77.0 mL.min-1.kg-1 Rattus norvegicus
T1/2 1.7 hr Rattus norvegicus
Vd 5.9 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3/Caspase-7 EC50 = 17.0 nM 7.77 Activation of caspase 3/7 in human MV4-11 cells incubated for 6 hrs by Caspase-G... 34647738
Cyclin-dependent kinase 9 IC50 = 25.0 nM 7.6 Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA polymerase I... 34647738
Cyclin-dependent kinase 12 IC50 = 40.0 nM 7.4 Inhibition of CDK12 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate prein... 34647738
Cyclin-dependent kinase 1 IC50 = 300.0 nM 6.52 Inhibition of CDK1 (unknown origin) using 5FAM-RRRFRPASPLRGPPK-COOH as substrate... 34647738
Cyclin-dependent kinase 2 IC50 = 350.0 nM 6.46 Inhibition of CDK2 (unknown origin) using FL-Ahx-QSPKKG-CONH2 as substrate prein... 34647738
Cyclin-dependent kinase 7 IC50 = 460.0 nM 6.34 Inhibition of CDK7 (unknown origin) using 5FAM-YSPTSPSYSPTSPSYSPTSPSKKKK-NH2 as ... 34647738
Cyclin-dependent kinase 12 IC50 = 2000.0 nM 5.7 Inhibition of CDK12 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate prein... 34647738
Glycogen synthase kinase-3 beta IC50 = 2100.0 nM 5.68 Inhibition of full length human GSK3beta in the presence of ATP at Km concentrat... 34647738

Literature References

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