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Compound Detail

CHEMBL5765370

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CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCOCC5)cn4)ncc3F)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5765370
Phase Preclinical
Structure Type MOL
InChI Key MDSUHMLXNPZZHO-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

468.5
MW (Da)
4.00
ALogP
8
HBA
1
HBD
75.6
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26F2N6O2
MW 468.51
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.46

Activity Summary

IC50 7 meas. best 8.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4
CHEMBL331
 IC50 8.41 8.41 3.9 1
Cyclin-dependent kinase 6
CHEMBL2508
 IC50 8.06 8.06 8.8 1
CDK2/Cyclin A2
CHEMBL3038469
 IC50 7.17 7.17 68.0 1
CDK9/Cyclin K
CHEMBL3038475
 IC50 6.55 6.55 280.0 1
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B
CHEMBL6066545
 IC50 6.17 6.17 679.0 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 5.95 5.95 1115.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 4.66 4.66 21768.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4 IC50 = 3.9 nM 8.41 In Vitro Kinase Inhibition Assay: CDK4 and CDK6: IC50 values of compounds agains... -
Cyclin-dependent kinase 6 IC50 = 8.8 nM 8.06 In Vitro Kinase Inhibition Assay: CDK4 and CDK6: IC50 values of compounds agains... -
CDK2/Cyclin A2 IC50 = 68.0 nM 7.17 Z′-LYTE Assay: CDK5 (p25): IC50 values of compounds against CDK5 (p25) were dete... -
CDK9/Cyclin K IC50 = 280.0 nM 6.55 LanthaScreen Eu Kinase Binding Assay: CDK9 (cyclin K): IC50 values of compounds ... -
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B IC50 = 679.0 nM 6.17 In Vitro Kinase Inhibition Assay: CDK1 (cyclin B): IC50 values of compounds agai... -
Macrophage colony-stimulating factor 1 receptor IC50 = 1115.0 nM 5.95 LanthaScreen Eu Kinase Binding Assay: FMS: IC50 values of compounds against FMS ... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 21768.0 nM 4.66 Activity Assay: PI3Kδ: Briefly, this assay was conducted in buffer (Tris-HCl 40 ... -

Data from ChEMBL 36 via Core Engine