Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4799439

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1nc(CN2CCC[C@H]2c2ncccc2C)cc(N2CCN(C)CC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4799439
Phase Preclinical
Structure Type MOL
InChI Key SJRFKTBEMQHUCF-IBGZPJMESA-N
1
Targets
2
Activities
1
Assay Types
4
PK Parameters
15
Publications
0
Known Names

Molecular Properties

366.5
MW (Da)
2.58
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 -1.60

Activity Summary

IC50 2 meas. best 9.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 4
CHEMBL2107
 IC50 9.6 8.35 0.2 2

Pharmacokinetic Data

Parameter Value Units Species
CL 123.0 mL.min-1.kg-1 Rattus norvegicus
CL 66.0 mL.min-1.kg-1 Homo sapiens
T1/2 0.3367 hr Rattus norvegicus
T1/2 0.4367 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-X-C chemokine receptor type 4 IC50 = 0.25 nM 9.6 Antagonist activity at CXCR4 in human CD4-positive T cells assessed as inhibitio... 32768738
C-X-C chemokine receptor type 4 IC50 = 79.0 nM 7.1 Inhibition of APC-conjugated anti-human CXCR4 clone 12G5 binding to CXCR4 in hum... 32768738

Literature References

PubMed DOI Target Context # Activities
32768738 10.1016/j.ejmech.2020.112537 ADMET 7
32768738 10.1016/j.ejmech.2020.112537 C-X-C chemokine receptor type 4 3
32768738 10.1016/j.ejmech.2020.112537 No relevant target 2
32768738 10.1016/j.ejmech.2020.112537 Unchecked 2
32768738 10.1016/j.ejmech.2020.112537 Cytochrome P450 3A4 2
32768738 10.1016/j.ejmech.2020.112537 C-X-C chemokine receptor type 1 1
32768738 10.1016/j.ejmech.2020.112537 C-C chemokine receptor type 6 1
32768738 10.1016/j.ejmech.2020.112537 L929 1
32768738 10.1016/j.ejmech.2020.112537 MEF 1
32768738 10.1016/j.ejmech.2020.112537 MDA-MB-231 1
32768738 10.1016/j.ejmech.2020.112537 Cytochrome P450 1A2 1
32768738 10.1016/j.ejmech.2020.112537 Cytochrome P450 2C9 1
32768738 10.1016/j.ejmech.2020.112537 Cytochrome P450 2C19 1
32768738 10.1016/j.ejmech.2020.112537 Cytochrome P450 2D6 1
32768738 10.1016/j.ejmech.2020.112537 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine