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Compound Detail

CHEMBL5087022

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COc1cc(F)ccc1-c1cc(Nc2cc(CS(C)(=O)=O)ccn2)ncc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5087022
Phase Preclinical
Structure Type MOL
InChI Key VRHHAMWTRSVIEX-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
4
PK Parameters
18
Publications
0
Known Names

Molecular Properties

405.4
MW (Da)
3.72
ALogP
6
HBA
1
HBD
81.2
PSA (Ų)
0.67
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 C19H17F2N3O3S
MW 405.43
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.12

Activity Summary

IC50 6 meas. best 8.7
Kd 3 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 9
CHEMBL3116
 Kd 8.89 8.89 1.3 1
Unchecked
CHEMBL612545
 IC50 8.7 7.4575 2.0 4
Glycogen synthase kinase-3 alpha
CHEMBL2850
 Kd 8.13 8.13 7.4 1
MOLM-13
CHEMBL3706572
 IC50 7.54 7.54 29.0 1
A2780
CHEMBL614004
 IC50 7.35 7.35 45.0 1
Interleukin-1 receptor-associated kinase 1
CHEMBL3357
 Kd 7.21 7.21 61.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 15.17 mL.min-1.kg-1 Rattus norvegicus
CL 13.67 mL.min-1.kg-1 Rattus norvegicus
CL 18.33 mL.min-1.kg-1 Rattus norvegicus
T1/2 1.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 9 Kd = 1.3 nM 8.89 Inhibition of CDK9 (unknown origin) assessed as dissociation constant by Discove... 34264057
Unchecked IC50 = 2.0 nM 8.7 CDK9/CycT1 kinase assay: Recombinant full-length His-tagged human CDK9 and CycT1... -
Unchecked IC50 = 2.0 nM 8.7 CDK9/CycT1 High ATP Kinase Assay: Recombinant full-length His-tagged human CDK9 ... -
Glycogen synthase kinase-3 alpha Kd = 7.4 nM 8.13 Inhibition of GSK3 alpha (unknown origin) assessed as dissociation constant by D... 34264057
MOLM-13 IC50 = 29.0 nM 7.54 Antiproliferative activity against human MOLM-13 cells assessed as inhibition of... 34264057
A2780 IC50 = 45.0 nM 7.35 Antiproliferative activity against human A2780 cells assessed as inhibition of c... 34264057
Interleukin-1 receptor-associated kinase 1 Kd = 61.0 nM 7.21 Inhibition of IRAK1 (unknown origin) assessed as dissociation constant by Discov... 34264057
Unchecked IC50 = 170.0 nM 6.77 CDK2/CycE Kinase Assay: Recombinant fusion proteins of GST and human CDK2 and of... -
Unchecked IC50 = 2180.0 nM 5.66 CDK2/CycE High ATP Kinase Assay: Recombinant fusion proteins of GST and human CD... -

Literature References

PubMed DOI Target Context # Activities
34264057 10.1021/acs.jmedchem.1c01000 ADMET 16
34264057 10.1021/acs.jmedchem.1c01000 MOLM-13 5
34264057 10.1021/acs.jmedchem.1c01000 Unchecked 4
34264057 10.1021/acs.jmedchem.1c01000 No relevant target 2
34264057 10.1021/acs.jmedchem.1c01000 MV4-11 2
34264057 10.1021/acs.jmedchem.1c01000 Cytochrome P450 1A2 2
34264057 10.1021/acs.jmedchem.1c01000 Cytochrome P450 2A6 1
34264057 10.1021/acs.jmedchem.1c01000 Cytochrome P450 2B6 1
34264057 10.1021/acs.jmedchem.1c01000 Cytochrome P450 2C8 1
34264057 10.1021/acs.jmedchem.1c01000 Cytochrome P450 2C9 1
34264057 10.1021/acs.jmedchem.1c01000 Cytochrome P450 2C19 1
34264057 10.1021/acs.jmedchem.1c01000 Cytochrome P450 2D6 1
34264057 10.1021/acs.jmedchem.1c01000 Cytochrome P450 2E1 1
34264057 10.1021/acs.jmedchem.1c01000 Cytochrome P450 3A4 1
34264057 10.1021/acs.jmedchem.1c01000 Cyclin-dependent kinase 9 1
34264057 10.1021/acs.jmedchem.1c01000 Glycogen synthase kinase-3 alpha 1
34264057 10.1021/acs.jmedchem.1c01000 Interleukin-1 receptor-associated kinase 1 1
34264057 10.1021/acs.jmedchem.1c01000 A2780 1

Data from ChEMBL 36 via Core Engine