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Compound Detail

CHEMBL4211454

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Fc1cccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4211454
Phase Preclinical
Structure Type MOL
InChI Key CEBMEQPREMCWOL-UHFFFAOYSA-N
11
Targets
16
Activities
2
Assay Types
8
PK Parameters
20
Publications
0
Known Names

Molecular Properties

480.4
MW (Da)
3.56
ALogP
8
HBA
2
HBD
96.8
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19F3N8O
MW 480.45
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -1.97

Activity Summary

IC50 11 meas. best 8.0
EC50 5 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5637
CHEMBL612565
 EC50 8.22 8.22 6.0 1
T-24
CHEMBL614774
 EC50 8.1 8.1 8.0 1
U2OS
CHEMBL615023
 EC50 8.05 8.05 9.0 1
Cyclin-dependent kinase 13
CHEMBL1795192
 IC50 8.0 8.0 10.0 1
Cyclin-dependent kinase 12
CHEMBL3559692
 IC50 7.64 7.355 23.0 2
MDA-MB-231
CHEMBL400
 EC50 7.58 7.58 26.0 1
UMUC3
CHEMBL612799
 EC50 7.58 7.58 26.0 1
Casein kinase I isoform delta
CHEMBL2828
 IC50 7.36 7.36 44.0 3
Casein kinase I isoform epsilon
CHEMBL4937
 IC50 6.58 6.58 260.0 3
CDK6/cyclin D1
CHEMBL2111455
 IC50 6.37 6.37 428.0 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 6.24 6.24 575.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1153.08 ng.hr.mL-1 Mus musculus
CL 49.0 mL.min-1.kg-1 Mus musculus
Cmax 1100.0 nM Mus musculus
F 13.0 % Mus musculus
T1/2 0.9 hr Mus musculus
T1/2 0.3 hr Homo sapiens
T1/2 0.08333 hr Mus musculus
T1/2 0.2833 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5637 EC50 = 6.0 nM 8.22 Antiproliferative activity against human 5637 cells assessed as reduction in cel... 37204207
T-24 EC50 = 8.0 nM 8.1 Antiproliferative activity against human T24 cells assessed as reduction in cell... 37204207
U2OS EC50 = 9.0 nM 8.05 Antiproliferative activity against human U2OS cells assessed as reduction in cel... 37204207
Cyclin-dependent kinase 13 IC50 = 10.0 nM 8.0 Inhibition of CDK13 (unknown origin) -
Cyclin-dependent kinase 12 IC50 = 23.0 nM 7.64 Inhibition of CDK12 (unknown origin) -
MDA-MB-231 EC50 = 26.0 nM 7.58 Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by CellTi... 29289448
UMUC3 EC50 = 26.0 nM 7.58 Antiproliferative activity against human UMUC3 cells assessed as reduction in ce... 37204207
Casein kinase I isoform delta IC50 = 44.0 nM 7.36 Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expre... 29289448
Casein kinase I isoform delta IC50 = 44.0 nM 7.36 Inhibition of CK1 delta (unknown origin) 35868123
Casein kinase I isoform delta IC50 = 44.0 nM 7.36 Inhibition of CK1delta (unknown origin) using Light-TopoIla(Thr1342) peptide as ... 37204207
Cyclin-dependent kinase 12 IC50 = 86.0 nM 7.07 Inhibition of CDK12 (unknown origin) 35868123
Casein kinase I isoform epsilon IC50 = 260.0 nM 6.58 Inhibition of recombinant human full length N-terminal GST-tagged CK1epsilon exp... 29289448
Casein kinase I isoform epsilon IC50 = 260.0 nM 6.58 Inhibition of CK1 epsilon (unknown origin) 35868123
Casein kinase I isoform epsilon IC50 = 260.0 nM 6.58 Inhibition of CK1epsilon (unknown origin) 37204207
CDK6/cyclin D1 IC50 = 428.0 nM 6.37 Inhibition of CDK6/Cyclin D1 (unknown origin) -
Cyclin-dependent kinase 4/cyclin D1 IC50 = 575.0 nM 6.24 Inhibition of CDK4/Cyclin D1 (unknown origin) -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303300 U2OS 304
- 10.6019/CHEMBL5303300 Fibroblast 304
- 10.6019/CHEMBL5303300 HEK-293T 304
- 10.6019/CHEMBL5303304 HEK-293T 9
- 10.6019/CHEMBL5303304 Fibroblast 8
- 10.6019/CHEMBL5303304 U2OS 6
29289448 10.1016/j.bmc.2017.12.020 Mus musculus 5
29289448 10.1016/j.bmc.2017.12.020 ADMET 3
36346705 10.1021/acs.jmedchem.2c01199 C2C12 3
29289448 10.1016/j.bmc.2017.12.020 No relevant target 2
29630366 10.1021/acs.jmedchem.8b00095 Casein kinase I delta/epsilon 2
29630366 10.1021/acs.jmedchem.8b00095 HEK-293T 1
37204207 10.1021/acs.jmedchem.2c01180 U2OS 1
36346705 10.1021/acs.jmedchem.2c01199 Unchecked 1
29289448 10.1016/j.bmc.2017.12.020 Cytochrome P450 3A4 1
29289448 10.1016/j.bmc.2017.12.020 Cytochrome P450 2D6 1
29289448 10.1016/j.bmc.2017.12.020 Cytochrome P450 2C19 1
29289448 10.1016/j.bmc.2017.12.020 Cytochrome P450 1A2 1
29289448 10.1016/j.bmc.2017.12.020 MDA-MB-231 1
29289448 10.1016/j.bmc.2017.12.020 Casein kinase I isoform epsilon 1

Data from ChEMBL 36 via Core Engine