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Compound Detail

CHEMBL4779443

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CS(=O)(=O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4779443
Phase Preclinical
Structure Type MOL
InChI Key XNWQJSPBCYZFAU-NSHDSACASA-N
5
Targets
9
Activities
3
Assay Types
2
PK Parameters
7
Publications
0
Known Names

Molecular Properties

439.5
MW (Da)
3.21
ALogP
6
HBA
3
HBD
99.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20F3N5O2S
MW 439.46
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.08

Activity Summary

IC50 7 meas. best 7.16
EC50 1 meas. best 7.05
Kd 1 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 7/ cyclin H
CHEMBL2111288
 Kd 10.0 10.0 0.1 1
CDK12/Cyclin K
CHEMBL4106169
 IC50 7.16 6.93 69.0 2
HCC70
CHEMBL1075461
 EC50 7.05 7.05 89.0 1
HCC70
CHEMBL1075461
 IC50 7.0 7.0 100.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 6.88 6.79 133.0 2
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 6.7 6.61 200.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 729.0 mL.min-1.kg-1 Mus musculus
CL 38.0 mL.min-1.kg-1 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 = 0.1 nM 10.0 Binding affinity to full length CDK7 (1 to 346 residues) /N-terminal TEV cleavab... 34726887
CDK12/Cyclin K IC50 = 69.0 nM 7.16 Inhibition of CDK12/cyclin K (unknown origin) using 5-FAM-labeled peptide as sub... 34726887
HCC70 EC50 = 89.0 nM 7.05 Antiproliferative activity against human HCC70 cells incubated for 72 hrs by Cel... 34726887
HCC70 IC50 = 100.0 nM 7.0 Inhibition of cell proliferation of human HCC70 cells incubated for 72 hrs by Cy... -
CDK9/cyclin T1 IC50 = 133.0 nM 6.88 Inhibition of CDK9/cyclin T1 (unknown origin) using 5-FAM-labeled peptide as sub... 34726887
Cyclin-dependent kinase 2/cyclin E1 IC50 = 200.0 nM 6.7 Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incu... -
CDK12/Cyclin K IC50 = 200.0 nM 6.7 Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FA... -
CDK9/cyclin T1 IC50 = 200.0 nM 6.7 Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide subst... -
Cyclin-dependent kinase 2/cyclin E1 IC50 = 299.0 nM 6.52 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 ADMET 3
34726887 10.1021/acs.jmedchem.1c01171 No relevant target 1
34726887 10.1021/acs.jmedchem.1c01171 Cyclin-dependent kinase 2/cyclin E1 1
34726887 10.1021/acs.jmedchem.1c01171 HCC70 1
34726887 10.1021/acs.jmedchem.1c01171 Cyclin-dependent kinase 7/ cyclin H 1
34726887 10.1021/acs.jmedchem.1c01171 CDK9/cyclin T1 1
34726887 10.1021/acs.jmedchem.1c01171 CDK12/Cyclin K 1

Data from ChEMBL 36 via Core Engine