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Compound Detail

CHEMBL5090754

SY-5609
Phase I
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Phase I
CC1(C)CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c(P(C)(C)=O)c(C#N)ccc34)n2)CN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5090754
Name SY-5609
Phase Phase I
Structure Type MOL
InChI Key JDJOUBVVSQDIRC-AWEZNQCLSA-N

Known Names

Sy 5609 Sy-5609 SY5609
6
Targets
6
Activities
3
Assay Types
7
PK Parameters
19
Publications
3
Known Names
4
Indications

Molecular Properties

490.5
MW (Da)
4.71
ALogP
6
HBA
3
HBD
106.5
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Extended Properties

Molecular Formula C23H26F3N6OP
MW 490.47
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.65

Indications

Breast Neoplasms Neoplasms Pancreatic Neoplasms Small Cell Lung Carcinoma

Activity Summary

IC50 4 meas. best 8.6
EC50 1 meas. best 9.0
Kd 1 meas. best 10.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 7/ cyclin H
CHEMBL2111288
 Kd 10.15 10.15 0.1 1
HCC70
CHEMBL1075461
 EC50 9.0 9.0 1.0 1
CDK7/Cyclin H/MNAT1
CHEMBL3038473
 IC50 8.6 8.6 2.5 1
CDK12/Cyclin K
CHEMBL4106169
 IC50 5.77 5.77 1702.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 5.72 5.72 1919.0 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 5.26 5.26 5524.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 239.0 mL.min-1.kg-1 Mus musculus
CL 38.0 mL.min-1.kg-1 Mus musculus
Cmax 103.31 nM Mus musculus
F 47.0 % Mus musculus
T1/2 3.33 hr Mus musculus
T1/2 2.0 hr Homo sapiens
T1/2 0.8833 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 7/ cyclin H Kd = 0.07 nM 10.15 Binding affinity to full length CDK7 (1 to 346 residues) /N-terminal TEV cleavab... 34726887
HCC70 EC50 = 1.0 nM 9.0 Antiproliferative activity against human HCC70 cells incubated for 72 hrs by Cel... 34726887
CDK7/Cyclin H/MNAT1 IC50 = 2.5 nM 8.6 Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infe... 38000213
CDK12/Cyclin K IC50 = 1702.0 nM 5.77 Inhibition of CDK12/cyclin K (unknown origin) using 5-FAM-labeled peptide as sub... 34726887
CDK9/cyclin T1 IC50 = 1919.0 nM 5.72 Inhibition of CDK9/cyclin T1 (unknown origin) using 5-FAM-labeled peptide as sub... 34726887
Cyclin-dependent kinase 2/cyclin E1 IC50 = 5524.0 nM 5.26 Inhibition of CDK2/cyclin E1 (unknown origin) using 5-FAM-labeled peptide as sub... 34726887

Literature References

PubMed DOI Target Context # Activities
34726887 10.1021/acs.jmedchem.1c01171 Cyclin-dependent kinase 7 12
34726887 10.1021/acs.jmedchem.1c01171 HCC70 7
34726887 10.1021/acs.jmedchem.1c01171 ADMET 7
38000213 10.1016/j.ejmech.2023.115955 CDK7/Cyclin H/MNAT1 3
34726887 10.1021/acs.jmedchem.1c01171 Caov-3 cell line 2
38000213 10.1016/j.ejmech.2023.115955 ADMET 2
34726887 10.1021/acs.jmedchem.1c01171 Unchecked 2
34726887 10.1021/acs.jmedchem.1c01171 NHDF 2
34726887 10.1021/acs.jmedchem.1c01171 OVCAR-3 2
34726887 10.1021/acs.jmedchem.1c01171 Cyclin-dependent kinase 7/ cyclin H 2
34726887 10.1021/acs.jmedchem.1c01171 MDA-MB-231 1
34726887 10.1021/acs.jmedchem.1c01171 CDK12/Cyclin K 1
34726887 10.1021/acs.jmedchem.1c01171 CDK9/cyclin T1 1
34726887 10.1021/acs.jmedchem.1c01171 Cyclin-dependent kinase 2 1
34726887 10.1021/acs.jmedchem.1c01171 Cyclin-dependent kinase 2/cyclin E1 1
34726887 10.1021/acs.jmedchem.1c01171 MDA-MB-468 1
38000213 10.1016/j.ejmech.2023.115955 Cyclin-Y/Cyclin-dependent kinase 16 1
38000213 10.1016/j.ejmech.2023.115955 CDK18/Cyclin Y 1
34726887 10.1021/acs.jmedchem.1c01171 No relevant target 1

Data from ChEMBL 36 via Core Engine