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Compound Detail

CHEMBL521407

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CN1CCN(c2ccc3ncc(C(N)=O)c(Nc4ccc(Cl)cc4Cl)c3c2)CC1

Basic Information

ChEMBL ID CHEMBL521407
Phase Preclinical
Structure Type MOL
InChI Key FOCCIZUKXRUVPC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

430.3
MW (Da)
4.14
ALogP
5
HBA
2
HBD
74.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21Cl2N5O
MW 430.34
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.71

Activity Summary

IC50 1 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
IC50 6.89 6.89 129.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.018 - -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage colony-stimulating factor 1 receptor IC50 = 129.0 nM 6.89 Inhibition of CSF1R 19114305

Literature References

PubMed DOI Target Context # Activities
19114305 10.1016/j.bmcl.2008.12.044 NIH3T3 1
19114305 10.1016/j.bmcl.2008.12.044 Macrophage colony-stimulating factor 1 receptor 1
19114305 10.1016/j.bmcl.2008.12.044 ADMET 1
19114305 10.1016/j.bmcl.2008.12.044 No relevant target 1
- 10.6019/CHEMBL3301361 No relevant target 1
- 10.6019/CHEMBL3301361 ADMET 1

Data from ChEMBL 36 via Core Engine