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Compound Detail

CHEMBL5961536

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CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3F)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5961536
Phase Preclinical
Structure Type MOL
InChI Key DZKMAWNYSJECKX-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

497.6
MW (Da)
5.72
ALogP
6
HBA
1
HBD
53.5
PSA (Ų)
0.49
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30F3N5O
MW 497.57
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.06

Activity Summary

IC50 8 meas. best 8.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 8.46 8.46 3.5 1
CDK9/Cyclin K
CHEMBL3038475
 IC50 8.4 8.4 4.0 1
CDK2/Cyclin A2
CHEMBL3038469
 IC50 8.34 8.34 4.6 1
Cyclin-dependent kinase 6
CHEMBL2508
 IC50 8.3 8.3 5.0 1
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B
CHEMBL6066545
 IC50 8.24 8.24 5.8 1
Cyclin-dependent kinase 4
CHEMBL331
 IC50 8.05 8.05 9.0 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 7.85 7.85 14.0 1
Cyclin-dependent kinase 7/ cyclin H
CHEMBL2111288
 IC50 7.02 7.02 96.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 3.5 nM 8.46 Z′-LYTE Assay: CDK5 (p25): IC50 values of compounds against CDK5 (p25) were dete... -
CDK9/Cyclin K IC50 = 4.0 nM 8.4 LanthaScreen Eu Kinase Binding Assay: CDK9 (cyclin K): IC50 values of compounds ... -
CDK2/Cyclin A2 IC50 = 4.6 nM 8.34 Z′-LYTE Assay: CDK5 (p25): IC50 values of compounds against CDK5 (p25) were dete... -
Cyclin-dependent kinase 6 IC50 = 5.0 nM 8.3 In Vitro Kinase Inhibition Assay: CDK4 and CDK6: IC50 values of compounds agains... -
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B IC50 = 5.8 nM 8.24 In Vitro Kinase Inhibition Assay: CDK1 (cyclin B): IC50 values of compounds agai... -
Cyclin-dependent kinase 4 IC50 = 9.0 nM 8.05 In Vitro Kinase Inhibition Assay: CDK4 and CDK6: IC50 values of compounds agains... -
Macrophage colony-stimulating factor 1 receptor IC50 = 14.0 nM 7.85 LanthaScreen Eu Kinase Binding Assay: FMS: IC50 values of compounds against FMS ... -
Cyclin-dependent kinase 7/ cyclin H IC50 = 96.0 nM 7.02 Adapta Assay: CDK7 (cyclin H): IC50 values of compounds against CDK7 (cyclin H) ... -

Data from ChEMBL 36 via Core Engine