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Compound Detail

CHEMBL5806353

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CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCC(N(C)C)CC5)cn4)ncc3F)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5806353
Phase Preclinical
Structure Type MOL
InChI Key HCEVZIBGQRWFCG-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

509.6
MW (Da)
4.70
ALogP
8
HBA
1
HBD
69.7
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33F2N7O
MW 509.61
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.38

Activity Summary

IC50 7 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4
CHEMBL331
 IC50 8.82 8.82 1.5 1
Cyclin-dependent kinase 6
CHEMBL2508
 IC50 8.7 8.7 2.0 1
CDK2/Cyclin A2
CHEMBL3038469
 IC50 8.1 8.1 8.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 7.42 7.42 38.0 1
CDK9/Cyclin K
CHEMBL3038475
 IC50 7.14 7.14 73.0 1
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B
CHEMBL6066545
 IC50 7.09 7.09 82.0 1
Cyclin-dependent kinase 7/ cyclin H
CHEMBL2111288
 IC50 5.63 5.63 2360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4 IC50 = 1.5 nM 8.82 In Vitro Kinase Inhibition Assay: CDK4 and CDK6: IC50 values of compounds agains... -
Cyclin-dependent kinase 6 IC50 = 2.0 nM 8.7 In Vitro Kinase Inhibition Assay: CDK4 and CDK6: IC50 values of compounds agains... -
CDK2/Cyclin A2 IC50 = 8.0 nM 8.1 Z′-LYTE Assay: CDK5 (p25): IC50 values of compounds against CDK5 (p25) were dete... -
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 38.0 nM 7.42 Z′-LYTE Assay: CDK5 (p25): IC50 values of compounds against CDK5 (p25) were dete... -
CDK9/Cyclin K IC50 = 73.0 nM 7.14 LanthaScreen Eu Kinase Binding Assay: CDK9 (cyclin K): IC50 values of compounds ... -
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B IC50 = 82.0 nM 7.09 In Vitro Kinase Inhibition Assay: CDK1 (cyclin B): IC50 values of compounds agai... -
Cyclin-dependent kinase 7/ cyclin H IC50 = 2360.0 nM 5.63 Adapta Assay: CDK7 (cyclin H): IC50 values of compounds against CDK7 (cyclin H) ... -

Data from ChEMBL 36 via Core Engine