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Compound Detail

CHEMBL3746909

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C[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3ccccc3F)n2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3746909
Phase Preclinical
Structure Type MOL
InChI Key AGZXCSVUZRAJTQ-CABCVRRESA-N
2
Targets
2
Activities
2
Assay Types
5
PK Parameters
7
Publications
0
Known Names

Molecular Properties

423.5
MW (Da)
3.85
ALogP
5
HBA
2
HBD
84.1
PSA (Ų)
0.67
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 C23H23F2N5O
MW 423.47
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.33

Activity Summary

EC50 1 meas. best 5.96
IC50 1 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 5.96 5.96 1100.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.96 5.96 1100.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 45.0 mL.min-1.kg-1 Rattus norvegicus
CL 18.0 mL.min-1.kg-1 Homo sapiens
T1/2 0.1833 hr Rattus norvegicus
T1/2 0.2167 hr Homo sapiens
T1/2 0.2167 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 1100.0 nM 5.96 Antiproliferative activity against luciferase expressing human KMS11 cells after... 26505898
Serine/threonine-protein kinase pim-1 IC50 = 1100.0 nM 5.96 Inhibition of N-terminal 6His-tagged human PIM-1 (29 to 313 residues) expressed ... 38071792

Literature References

PubMed DOI Target Context # Activities
26505898 10.1021/acs.jmedchem.5b01275 Liver microsome 6
26505898 10.1021/acs.jmedchem.5b01275 Serine/threonine-protein kinase pim-1 1
26505898 10.1021/acs.jmedchem.5b01275 Serine/threonine-protein kinase pim-2 1
26505898 10.1021/acs.jmedchem.5b01275 Serine/threonine-protein kinase pim-3 1
26505898 10.1021/acs.jmedchem.5b01275 NON-PROTEIN TARGET 1
38071792 10.1016/j.ejmech.2023.116016 Serine/threonine-protein kinase pim-1 1
38071792 10.1016/j.ejmech.2023.116016 ADMET 1

Data from ChEMBL 36 via Core Engine