Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5624811

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1cc(F)ccc1-c1cc(NS(C)(=O)=O)c2ncc(-c3ccc4c(cnn4C)c3)n2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5624811
Phase Preclinical
Structure Type MOL
InChI Key UDJWDRQNFDQPNA-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
14
PK Parameters
8
Publications
0
Known Names

Molecular Properties

449.5
MW (Da)
4.37
ALogP
6
HBA
1
HBD
81.3
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20FN5O2S
MW 449.51
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.61

Activity Summary

EC50 3 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
OCI-AML-3
CHEMBL4296479
 EC50 7.6 7.6 25.0 1
HL-60
CHEMBL383
 EC50 7.44 7.44 36.0 1
THP-1
CHEMBL614245
 EC50 7.16 7.16 69.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 4461.0 ng.hr.mL-1 Mus musculus
AUC 3062.0 ng.hr.mL-1 Mus musculus
AUC 4367.0 ng.hr.mL-1 Mus musculus
AUC 845.0 ng.hr.mL-1 Mus musculus
AUC 731.0 ng.hr.mL-1 Mus musculus
Cmax 0.36 ug.mL-1 Mus musculus
Cmax 0.677 ug.mL-1 Mus musculus
Cmax 0.784 ug.mL-1 Mus musculus
Cmax 0.187 ug.mL-1 Mus musculus
Cmax 0.204 ug.mL-1 Mus musculus
F 100.0 % Mus musculus
T1/2 2.2 hr Mus musculus
T1/2 4.1 hr Mus musculus
T1/2 2.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
OCI-AML-3 EC50 = 25.0 nM 7.6 Induction of differentiation in human OCI-AML-3 cells assessed as upregulation o... 37343464
HL-60 EC50 = 36.0 nM 7.44 Induction of differentiation in human HL-60 cells assessed as upregulation of CD... 37343464
THP-1 EC50 = 69.0 nM 7.16 Induction of differentiation in human THP-1 cells assessed as upregulation of CD... 37343464

Literature References

PubMed DOI Target Context # Activities
37343464 10.1016/j.ejmech.2023.115509 ADMET 32
37343464 10.1016/j.ejmech.2023.115509 THP-1 6
37343464 10.1016/j.ejmech.2023.115509 OCI-AML-3 6
37343464 10.1016/j.ejmech.2023.115509 HL-60 6
37343464 10.1016/j.ejmech.2023.115509 KG-1 5
37343464 10.1016/j.ejmech.2023.115509 Unchecked 5
37343464 10.1016/j.ejmech.2023.115509 Kasumi 1 5
37343464 10.1016/j.ejmech.2023.115509 No relevant target 3

Data from ChEMBL 36 via Core Engine