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Compound Detail

CHEMBL4757951

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NC(=O)c1ccc(-c2ccc(F)c(C(=O)Nc3c[nH]nc3C(=O)Nc3ccc(F)cc3)c2F)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4757951
Phase Preclinical
Structure Type MOL
InChI Key JNYWLVWHCGXRPJ-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

480.4
MW (Da)
3.49
ALogP
5
HBA
4
HBD
142.9
PSA (Ų)
0.33
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H15F3N6O3
MW 480.41
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.56

Activity Summary

IC50 8 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK2/Cyclin A2
CHEMBL3038469
 IC50 7.24 7.24 58.0 1
CDK3/Cyclin E
CHEMBL3038471
 IC50 6.95 6.95 113.0 1
MV4-11
CHEMBL613835
 IC50 6.6 6.6 252.0 1
A2058
CHEMBL613503
 IC50 6.53 6.53 295.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 5.99 5.99 1019.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 5.95 5.95 1119.0 1
CDK4/Cyclin D3
CHEMBL3038472
 IC50 5.46 5.46 3478.0 1
MRC5
CHEMBL614181
 IC50 4.26 4.26 54810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK2/Cyclin A2 IC50 = 58.0 nM 7.24 Inhibition of CDK2/cyclin A2 (unknown origin) using FAM-labeled peptide and ATP ... 33611192
CDK3/Cyclin E IC50 = 113.0 nM 6.95 Inhibition of CDK3/cyclin E1 (unknown origin) using FAM-labeled peptide and ATP ... 33611192
MV4-11 IC50 = 252.0 nM 6.6 Antiproliferative activity against human MV4-11 cells assessed as reduction in c... 33611192
A2058 IC50 = 295.0 nM 6.53 Antiproliferative activity against human A2058 cells assessed as reduction in ce... 33611192
Cyclin-dependent kinase 1/cyclin B1 IC50 = 1019.0 nM 5.99 Inhibition of CDK1/cyclin B1 (unknown origin) using FAM-labeled peptide and ATP ... 33611192
CDK9/cyclin T1 IC50 = 1119.0 nM 5.95 Inhibition of CDK9/cyclin T1 (unknown origin) using FAM-labeled peptide and ATP ... 33611192
CDK4/Cyclin D3 IC50 = 3478.0 nM 5.46 Inhibition of CDK4/cyclin D3 (unknown origin) using FAM-labeled peptide and ATP ... 33611192
MRC5 IC50 = 54810.0 nM 4.26 Cytotoxicity against human MRC5 cells assessed as reduction in cell viability me... 33611192

Literature References

PubMed DOI Target Context # Activities
33611192 10.1016/j.ejmech.2021.113281 A2058 21
33611192 10.1016/j.ejmech.2021.113281 Unchecked 8
33611192 10.1016/j.ejmech.2021.113281 Cyclin-dependent kinase 2 6
33611192 10.1016/j.ejmech.2021.113281 Cyclin-dependent kinase 1/cyclin B1 1
33611192 10.1016/j.ejmech.2021.113281 CDK2/Cyclin A2 1
33611192 10.1016/j.ejmech.2021.113281 CDK3/Cyclin E 1
33611192 10.1016/j.ejmech.2021.113281 CDK4/Cyclin D3 1
33611192 10.1016/j.ejmech.2021.113281 CDK6/cyclin D3 1
33611192 10.1016/j.ejmech.2021.113281 CDK7/Cyclin H/MNAT1 1
33611192 10.1016/j.ejmech.2021.113281 CDK9/cyclin T1 1
33611192 10.1016/j.ejmech.2021.113281 CDK12/Cyclin K 1
33611192 10.1016/j.ejmech.2021.113281 MV4-11 1
33611192 10.1016/j.ejmech.2021.113281 MRC5 1

Data from ChEMBL 36 via Core Engine