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Compound Detail

CHEMBL480457

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CN1CCN(c2ccc3ncc(C(N)=O)c(Nc4cccc(Cl)c4Cl)c3c2)CC1

Basic Information

ChEMBL ID CHEMBL480457
Phase Preclinical
Structure Type MOL
InChI Key MEBLWRXAWHUORA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
4
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 -1.64

Activity Summary

IC50 1 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
IC50 8.1 8.1 8.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 190.0 mL.min-1.kg-1 Rattus norvegicus
F - % Rattus norvegicus
Fu 0.046 - -
T1/2 0.7 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage colony-stimulating factor 1 receptor IC50 = 8.0 nM 8.1 Inhibition of CSF1R 19114305

Literature References

PubMed DOI Target Context # Activities
19114305 10.1016/j.bmcl.2008.12.044 Rattus norvegicus 4
19114305 10.1016/j.bmcl.2008.12.044 ADMET 1
19114305 10.1016/j.bmcl.2008.12.044 Macrophage colony-stimulating factor 1 receptor 1
19114305 10.1016/j.bmcl.2008.12.044 NIH3T3 1
19114305 10.1016/j.bmcl.2008.12.044 No relevant target 1
- 10.6019/CHEMBL3301361 ADMET 1

Data from ChEMBL 36 via Core Engine