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Compound Detail

CHEMBL5170524

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COc1cc(C(=O)N2CCCC2)ccc1-c1ccnc2[nH]c(C3CCNCC3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5170524
Phase Preclinical
Structure Type MOL
InChI Key VBWQPLLCGUWXEE-UHFFFAOYSA-N
7
Targets
11
Activities
2
Assay Types
3
PK Parameters
12
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
3.94
ALogP
4
HBA
2
HBD
70.2
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N4O2
MW 404.51
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.55

Activity Summary

IC50 10 meas. best 8.4
EC50 1 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 8.4 7.55 4.0 2
Cyclin-dependent kinase 12
CHEMBL3559692
 IC50 6.96 6.095 110.0 2
Cyclin-dependent kinase 1
CHEMBL308
 IC50 6.7 5.93 200.0 2
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 6.52 5.685 300.0 2
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 6.51 6.51 310.0 1
Caspase-3/Caspase-7
CHEMBL3430905
 EC50 6.46 6.46 350.0 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 4.96 4.96 11000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 17.0 mL.min-1.kg-1 Rattus norvegicus
T1/2 11.0 hr Rattus norvegicus
Vd 5.8 L.kg-1 Rattus norvegicus

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) using FITC-X-GSRTPMY-NH2 as substrate preinc... 34647738
Cyclin-dependent kinase 12 IC50 = 110.0 nM 6.96 Inhibition of CDK12 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate prein... 34647738
Cyclin-dependent kinase 1 IC50 = 200.0 nM 6.7 Inhibition of CDK1 (unknown origin) using 5FAM-RRRFRPASPLRGPPK-COOH as substrate... 34647738
Cyclin-dependent kinase 9 IC50 = 200.0 nM 6.7 Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA polymerase I... 34647738
Cyclin-dependent kinase 7 IC50 = 300.0 nM 6.52 Inhibition of CDK7 (unknown origin) using 5FAM-YSPTSPSYSPTSPSYSPTSPSKKKK-NH2 as ... 34647738
Glycogen synthase kinase-3 beta IC50 = 310.0 nM 6.51 Inhibition of full length human GSK3beta in the presence of ATP at Km concentrat... 34647738
Caspase-3/Caspase-7 EC50 = 350.0 nM 6.46 Activation of caspase 3/7 in human MV4-11 cells incubated for 6 hrs by Caspase-G... 34647738
Cyclin-dependent kinase 12 IC50 = 5900.0 nM 5.23 Inhibition of CDK12 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate prein... 34647738
Cyclin-dependent kinase 1 IC50 = 7000.0 nM 5.16 Inhibition of CDK1 (unknown origin) using 5FAM-RRRFRPASPLRGPPK-COOH as substrate... 34647738
Cyclin-dependent kinase 2 IC50 = 11000.0 nM 4.96 Inhibition of CDK2 (unknown origin) using FL-Ahx-QSPKKG-CONH2 as substrate prein... 34647738
Cyclin-dependent kinase 7 IC50 = 14000.0 nM 4.85 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 8
34647738 10.1021/acs.jmedchem.1c01249 Cyclin-dependent kinase 9 4
34647738 10.1021/acs.jmedchem.1c01249 Cyclin-dependent kinase 1 3
34647738 10.1021/acs.jmedchem.1c01249 No relevant target 3
34647738 10.1021/acs.jmedchem.1c01249 Cyclin-dependent kinase 2 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 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
34647738 10.1021/acs.jmedchem.1c01249 Glycogen synthase kinase-3 alpha 1
34647738 10.1021/acs.jmedchem.1c01249 Fibroblast growth factor receptor 3 1

Data from ChEMBL 36 via Core Engine