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Compound Detail

CHEMBL4751485

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Cc1nc(CN(C)[C@H]2CCCc3cccnc32)cc(N2CCN(C)CC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4751485
Phase Preclinical
Structure Type MOL
InChI Key JBMFUTZFKCPWOQ-IBGZPJMESA-N
2
Targets
3
Activities
1
Assay Types
4
PK Parameters
13
Publications
0
Known Names

Molecular Properties

366.5
MW (Da)
2.44
ALogP
6
HBA
0
HBD
48.4
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H30N6
MW 366.51
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.57

Activity Summary

IC50 3 meas. best 10.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 4
CHEMBL2107
 IC50 10.7 9.38 0.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.1 5.1 8000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 1567.0 mL.min-1.kg-1 Rattus norvegicus
CL 1567.0 mL.min-1.kg-1 Rattus norvegicus
T1/2 0.02667 hr Rattus norvegicus
T1/2 0.0265 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-X-C chemokine receptor type 4 IC50 = 0.02 nM 10.7 Antagonist activity at CXCR4 in human CD4-positive T cells assessed as inhibitio... 31806538
C-X-C chemokine receptor type 4 IC50 = 8.8 nM 8.06 Antagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC... 31806538
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 8000.0 nM 5.1 Inhibition of human ERG stably expressed in CHO cells after 4 mins 31806538

Literature References

PubMed DOI Target Context # Activities
31806538 10.1016/j.ejmech.2019.111914 ADMET 7
31806538 10.1016/j.ejmech.2019.111914 C-X-C chemokine receptor type 4 2
32768738 10.1016/j.ejmech.2020.112537 ADMET 2
31806538 10.1016/j.ejmech.2019.111914 Voltage-gated inwardly rectifying potassium channel KCNH2 1
31806538 10.1016/j.ejmech.2019.111914 Cytochrome P450 3A4 1
31806538 10.1016/j.ejmech.2019.111914 C-C chemokine receptor type 6 1
31806538 10.1016/j.ejmech.2019.111914 C-X-C chemokine receptor type 1 1
31806538 10.1016/j.ejmech.2019.111914 MEF 1
31806538 10.1016/j.ejmech.2019.111914 Cytochrome P450 2D6 1
31806538 10.1016/j.ejmech.2019.111914 Unchecked 1
31806538 10.1016/j.ejmech.2019.111914 L929 1
31806538 10.1016/j.ejmech.2019.111914 MDA-MB-231 1
31806538 10.1016/j.ejmech.2019.111914 C-C chemokine receptor type 4 1

Data from ChEMBL 36 via Core Engine