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Compound Detail

CHEMBL4281048

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COCCN[C@H]1CC[C@H](Nc2cc(-c3csc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4281048
Phase Preclinical
Structure Type MOL
InChI Key XSDZPPRQLIZLDG-IYARVYRRSA-N
11
Targets
11
Activities
1
Assay Types
30
PK Parameters
20
Publications
0
Known Names

Molecular Properties

505.1
MW (Da)
4.55
ALogP
9
HBA
3
HBD
104.1
PSA (Ų)
0.40
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H33ClN6O2S
MW 505.09
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -1.29

Activity Summary

IC50 11 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK9/cyclin T1
CHEMBL2111389
 IC50 9.0 9.0 1.0 1
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 8.7 8.7 2.0 1
CDK9/Cyclin K
CHEMBL3038475
 IC50 8.22 8.22 6.0 1
MV4-11
CHEMBL613835
 IC50 7.92 7.92 12.0 1
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 6.76 6.76 172.0 1
Cyclin-Y/Cyclin-dependent kinase 16
CHEMBL3885550
 IC50 6.54 6.54 292.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 5.87 5.87 1340.0 1
Cyclin-dependent kinase 14/Cyclin-Y
CHEMBL4296115
 IC50 5.78 5.78 1680.0 1
CDK7/Cyclin H/MNAT1
CHEMBL3038473
 IC50 5.76 5.76 1720.0 1
CDK2/Cyclin A2
CHEMBL3038469
 IC50 5.54 5.54 2860.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 5.33 5.33 4640.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 16735.55 ng.hr.mL-1 Canis lupus familiaris
AUC 3121.69 ng.hr.mL-1 Canis lupus familiaris
AUC 1989.38 ng.hr.mL-1 Rattus norvegicus
AUC 662.3 ng.hr.mL-1 Rattus norvegicus
AUC 612.21 ng.hr.mL-1 Mus musculus
AUC 408.01 ng.hr.mL-1 Mus musculus
AUC 3943.59 ng.hr.mL-1 Canis lupus familiaris
AUC 2014.82 ng.hr.mL-1 Canis lupus familiaris
AUC 1780.21 ng.hr.mL-1 Rattus norvegicus
AUC 624.78 ng.hr.mL-1 Rattus norvegicus
AUC 591.17 ng.hr.mL-1 Mus musculus
AUC 393.05 ng.hr.mL-1 Mus musculus
CL 11.86 mL.min-1.kg-1 Canis lupus familiaris
CL 75.76 mL.min-1.kg-1 Rattus norvegicus
CL 122.55 mL.min-1.kg-1 Mus musculus
Cmax 1525.47 nM Canis lupus familiaris
Cmax 820.65 nM Canis lupus familiaris
Cmax 651.57 nM Rattus norvegicus
Cmax 2906.41 nM Rattus norvegicus
Cmax 229.27 nM Mus musculus
Cmax 1135.24 nM Mus musculus
F 39.15 % Canis lupus familiaris
F 45.1 % Rattus norvegicus
F 45.01 % Mus musculus
MRT 29.25 hr Canis lupus familiaris
MRT 20.36 hr Canis lupus familiaris
MRT 13311.12 hr Rattus norvegicus
MRT 6.33 hr Rattus norvegicus
MRT 3.48 hr Mus musculus
MRT 1.58 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK9/cyclin T1 IC50 = 1.0 nM 9.0 Inhibition of recombinant full length His-tagged human CDK9/CyclinT1 expressed i... 30253346
Cyclin-dependent kinase 9 IC50 = 2.0 nM 8.7 Inhibition of CDK9 (unknown origin) 38564299
CDK9/Cyclin K IC50 = 6.0 nM 8.22 Inhibition of CDK9/Cyclin K (unknown origin) using PDKtide as substrate incubate... 30253346
MV4-11 IC50 = 12.0 nM 7.92 Cytotoxicity against human MV4-11 cells assessed as reduction in cell viability ... 38564299
Cyclin-dependent kinase 7 IC50 = 172.0 nM 6.76 Inhibition of CDK7 (unknown origin) 38564299
Cyclin-Y/Cyclin-dependent kinase 16 IC50 = 292.0 nM 6.54 Inhibition of recombinant GST-tagged inactive state of human CDK16 (108 to end r... 30253346
Cyclin-dependent kinase 1/cyclin B1 IC50 = 1340.0 nM 5.87 Inhibition of recombinant full length His-tagged human CDK1/CyclinB expressed in... 30253346
Cyclin-dependent kinase 14/Cyclin-Y IC50 = 1680.0 nM 5.78 Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end ... 30253346
CDK7/Cyclin H/MNAT1 IC50 = 1720.0 nM 5.76 Inhibition of recombinant full length His-tagged human CDK7/cyclin H/MNAT1 expre... 30253346
CDK2/Cyclin A2 IC50 = 2860.0 nM 5.54 Inhibition of recombinant full length His-tagged human CDK2/CyclinA expressed in... 30253346
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 4640.0 nM 5.33 Inhibition of recombinant full length His/GST-tagged human CDK5/p25 expressed in... 30253346

Literature References

PubMed DOI Target Context # Activities
30253346 10.1016/j.ejmech.2018.09.025 Mus musculus 18
30253346 10.1016/j.ejmech.2018.09.025 Unchecked 17
30253346 10.1016/j.ejmech.2018.09.025 Canis familiaris 17
30253346 10.1016/j.ejmech.2018.09.025 Rattus norvegicus 17
30253346 10.1016/j.ejmech.2018.09.025 Tyrosine-protein kinase ABL1 15
30253346 10.1016/j.ejmech.2018.09.025 Epidermal growth factor receptor 12
30253346 10.1016/j.ejmech.2018.09.025 Receptor-type tyrosine-protein kinase FLT3 11
30253346 10.1016/j.ejmech.2018.09.025 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
30253346 10.1016/j.ejmech.2018.09.025 Cyclin-dependent kinase 9 10
30253346 10.1016/j.ejmech.2018.09.025 Mast/stem cell growth factor receptor Kit 9
30253346 10.1016/j.ejmech.2018.09.025 MV4-11 9
30253346 10.1016/j.ejmech.2018.09.025 HL-60 5
30253346 10.1016/j.ejmech.2018.09.025 Cyclin-dependent kinase 7 4
30253346 10.1016/j.ejmech.2018.09.025 Proto-oncogene tyrosine-protein kinase receptor Ret 4
30253346 10.1016/j.ejmech.2018.09.025 ALK tyrosine kinase receptor 3
30253346 10.1016/j.ejmech.2018.09.025 Hepatocyte growth factor receptor 3
30253346 10.1016/j.ejmech.2018.09.025 Cyclin-dependent kinase 11B 3
30253346 10.1016/j.ejmech.2018.09.025 Tyrosine-protein kinase JAK1 2
30253346 10.1016/j.ejmech.2018.09.025 Leucine-rich repeat serine/threonine-protein kinase 2 2
30253346 10.1016/j.ejmech.2018.09.025 Serine/threonine-protein kinase B-raf 2

Data from ChEMBL 36 via Core Engine