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Compound Detail

CHEMBL5881547

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CN1CCN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)CCCC6)n3)nc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5881547
Phase Preclinical
Structure Type MOL
InChI Key DIFUHKJZJNRRMN-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

476.5
MW (Da)
4.00
ALogP
8
HBA
1
HBD
75.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26F2N8
MW 476.54
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.54

Activity Summary

IC50 12 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK4/Cyclin D3
CHEMBL3038472
 IC50 8.72 8.555 1.9 2
Cyclin-dependent kinase 4/6
CHEMBL3885553
 IC50 7.66 7.315 22.0 2
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 6.36 6.29 441.0 2
CDK9/cyclin T1
CHEMBL2111389
 IC50 6.19 6.15 649.0 2
Cyclin-dependent kinase 7/ cyclin H
CHEMBL2111288
 IC50 6.18 5.9 664.0 2
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B
CHEMBL6066545
 IC50 5.77 5.61 1683.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK4/Cyclin D3 IC50 = 1.9 nM 8.72 CDK Kinase Assays: To demonstrate that the compounds exhibit affinity for CDK ki... -
CDK4/Cyclin D3 IC50 = 4.1 nM 8.39 CDK Kinase Assays: To demonstrate that the compounds exhibit affinity for CDK ki... -
Cyclin-dependent kinase 4/6 IC50 = 22.0 nM 7.66 CDK Kinase Assays: To demonstrate that the compounds exhibit affinity for CDK ki... -
Cyclin-dependent kinase 4/6 IC50 = 108.0 nM 6.97 CDK Kinase Assays: To demonstrate that the compounds exhibit affinity for CDK ki... -
Cyclin-dependent kinase 2/cyclin E1 IC50 = 441.0 nM 6.36 CDK Kinase Assays: To demonstrate that the compounds exhibit affinity for CDK ki... -
Cyclin-dependent kinase 2/cyclin E1 IC50 = 596.0 nM 6.22 CDK Kinase Assays: To demonstrate that the compounds exhibit affinity for CDK ki... -
CDK9/cyclin T1 IC50 = 649.0 nM 6.19 CDK Kinase Assays: To demonstrate that the compounds exhibit affinity for CDK ki... -
Cyclin-dependent kinase 7/ cyclin H IC50 = 664.0 nM 6.18 CDK Kinase Assays: To demonstrate that the compounds exhibit affinity for CDK ki... -
CDK9/cyclin T1 IC50 = 779.0 nM 6.11 CDK Kinase Assays: To demonstrate that the compounds exhibit affinity for CDK ki... -
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B IC50 = 1683.0 nM 5.77 CDK Kinase Assays: To demonstrate that the compounds exhibit affinity for CDK ki... -
Cyclin-dependent kinase 7/ cyclin H IC50 = 2370.0 nM 5.62 CDK Kinase Assays: To demonstrate that the compounds exhibit affinity for CDK ki... -
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B IC50 = 3573.0 nM 5.45 CDK Kinase Assays: To demonstrate that the compounds exhibit affinity for CDK ki... -

Data from ChEMBL 36 via Core Engine