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Compound Detail

CHEMBL5436321

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Cc1cccc(CN(C)c2ncnc3[nH]c(-c4cccnc4)cc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5436321
Phase Preclinical
Structure Type MOL
InChI Key IQKPWLCHWJCSLF-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
3
PK Parameters
7
Publications
0
Known Names

Molecular Properties

329.4
MW (Da)
3.96
ALogP
4
HBA
1
HBD
57.7
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19N5
MW 329.41
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -1.38

Activity Summary

IC50 5 meas. best 10.0
Kd 2 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BaF3
CHEMBL614524
 IC50 10.0 8.5 0.1 2
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 9.05 8.525 0.9 2
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 Kd 8.17 7.32 6.8 2
Epidermal growth factor receptor
CHEMBL203
 IC50 6.38 6.38 413.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 26.0 mL.min-1.g-1 Homo sapiens
CL 235.0 mL.min-1.g-1 Mus musculus
CL 408.0 mL.min-1.g-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BaF3 IC50 = 0.1 nM 10.0 Antiproliferative activity against mouse BaF3 harbouring CSF1R incubated for 72 ... 37191268
Macrophage colony-stimulating factor 1 receptor IC50 = 0.9 nM 9.05 Inhibition of CSF1R (unknown origin) in presence of ATP by Z-LYTE based FRET ass... 37191268
Macrophage colony-stimulating factor 1 receptor Kd = 6.8 nM 8.17 Binding affinity to autoinhibited CSF1R (538 to 939) (unknown origin) expressed ... 37191268
Macrophage colony-stimulating factor 1 receptor IC50 = 10.0 nM 8.0 Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate ... 37191268
BaF3 IC50 = 100.0 nM 7.0 Cytotoxicity against IL-3-dependent mouse BaF3 cells assessed as reduction in ce... 38141285
Macrophage colony-stimulating factor 1 receptor Kd = 340.0 nM 6.47 Binding affinity to non-autoinhibited CSF1R (564 to 939) (unknown origin) expres... 37191268
Epidermal growth factor receptor IC50 = 413.0 nM 6.38 Inhibition of EGFR (unknown origin) in presence of ATP by Z-LYTE based FRET assa... 37191268

Literature References

PubMed DOI Target Context # Activities
37191268 10.1021/acs.jmedchem.3c00428 ADMET 7
37191268 10.1021/acs.jmedchem.3c00428 Macrophage colony-stimulating factor 1 receptor 6
37191268 10.1021/acs.jmedchem.3c00428 No relevant target 1
37191268 10.1021/acs.jmedchem.3c00428 Epidermal growth factor receptor 1
37191268 10.1021/acs.jmedchem.3c00428 BaF3 1
38141285 10.1016/j.ejmech.2023.116053 No relevant target 1
38141285 10.1016/j.ejmech.2023.116053 BaF3 1

Data from ChEMBL 36 via Core Engine