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Compound Detail

CHEMBL6058548

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CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCC(N(C)C)CC5)c(F)c4)ncc3F)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6058548
Phase Preclinical
Structure Type MOL
InChI Key LSBJWBSFOYFELK-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

526.6
MW (Da)
5.44
ALogP
7
HBA
1
HBD
56.8
PSA (Ų)
0.46
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H33F3N6O
MW 526.61
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.37

Activity Summary

IC50 9 meas. best 8.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK2/Cyclin A2
CHEMBL3038469
 IC50 8.47 8.47 3.4 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 8.44 8.44 3.6 1
Cyclin-dependent kinase 6
CHEMBL2508
 IC50 8.4 8.4 4.0 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 8.3 8.3 5.0 1
CDK9/Cyclin K
CHEMBL3038475
 IC50 8.3 8.3 5.0 1
Cyclin-dependent kinase 4
CHEMBL331
 IC50 8.22 8.22 6.0 1
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B
CHEMBL6066545
 IC50 8.17 8.17 6.7 1
Cyclin-dependent kinase 7/ cyclin H
CHEMBL2111288
 IC50 6.84 6.84 145.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 5.21 5.21 6100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK2/Cyclin A2 IC50 = 3.4 nM 8.47 Z′-LYTE Assay: CDK5 (p25): IC50 values of compounds against CDK5 (p25) were dete... -
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 3.6 nM 8.44 Z′-LYTE Assay: CDK5 (p25): IC50 values of compounds against CDK5 (p25) were dete... -
Cyclin-dependent kinase 6 IC50 = 4.0 nM 8.4 In Vitro Kinase Inhibition Assay: CDK4 and CDK6: IC50 values of compounds agains... -
CDK9/Cyclin K IC50 = 5.0 nM 8.3 LanthaScreen Eu Kinase Binding Assay: CDK9 (cyclin K): IC50 values of compounds ... -
Macrophage colony-stimulating factor 1 receptor IC50 = 5.0 nM 8.3 LanthaScreen Eu Kinase Binding Assay: FMS: IC50 values of compounds against FMS ... -
Cyclin-dependent kinase 4 IC50 = 6.0 nM 8.22 In Vitro Kinase Inhibition Assay: CDK4 and CDK6: IC50 values of compounds agains... -
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B IC50 = 6.7 nM 8.17 In Vitro Kinase Inhibition Assay: CDK1 (cyclin B): IC50 values of compounds agai... -
Cyclin-dependent kinase 7/ cyclin H IC50 = 145.0 nM 6.84 Adapta Assay: CDK7 (cyclin H): IC50 values of compounds against CDK7 (cyclin H) ... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 6100.0 nM 5.21 Activity Assay: PI3Kδ: Briefly, this assay was conducted in buffer (Tris-HCl 40 ... -

Data from ChEMBL 36 via Core Engine