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Compound Detail

CHEMBL5803114

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CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)c(F)c4)ncc3F)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5803114
Phase Preclinical
Structure Type MOL
InChI Key FLCBSMQHFJNBOM-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

484.5
MW (Da)
4.32
ALogP
7
HBA
2
HBD
65.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27F3N6O
MW 484.53
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.28

Activity Summary

IC50 7 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK2/Cyclin A2
CHEMBL3038469
 IC50 9.15 9.15 0.7 1
Cyclin-dependent kinase 6
CHEMBL2508
 IC50 8.7 8.7 2.0 1
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B
CHEMBL6066545
 IC50 8.41 8.41 3.9 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 8.14 8.14 7.2 1
Cyclin-dependent kinase 4
CHEMBL331
 IC50 7.92 7.92 12.0 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 7.54 7.54 29.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.17 6.17 674.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK2/Cyclin A2 IC50 = 0.7 nM 9.15 Z′-LYTE Assay: CDK5 (p25): IC50 values of compounds against CDK5 (p25) were dete... -
Cyclin-dependent kinase 6 IC50 = 2.0 nM 8.7 In Vitro Kinase Inhibition Assay: CDK4 and CDK6: IC50 values of compounds agains... -
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B IC50 = 3.9 nM 8.41 In Vitro Kinase Inhibition Assay: CDK1 (cyclin B): IC50 values of compounds agai... -
Cyclin-dependent kinase 2/cyclin E1 IC50 = 7.2 nM 8.14 LanthaScreen LanthaScreen: CDK2 (cyclin E1): IC50 values of compounds against CD... -
Cyclin-dependent kinase 4 IC50 = 12.0 nM 7.92 In Vitro Kinase Inhibition Assay: CDK4 and CDK6: IC50 values of compounds agains... -
Macrophage colony-stimulating factor 1 receptor IC50 = 29.0 nM 7.54 LanthaScreen Eu Kinase Binding Assay: FMS: IC50 values of compounds against FMS ... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 674.0 nM 6.17 Activity Assay: PI3Kδ: Briefly, this assay was conducted in buffer (Tris-HCl 40 ... -

Data from ChEMBL 36 via Core Engine