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Compound Detail

CHEMBL1242210

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CN1CCN(c2cccc3nc(CN(C)[C@H]4CCCc5cccnc54)c(CO)n23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1242210
Phase Preclinical
Structure Type MOL
InChI Key QUDMHFVRKBVGBY-FQEVSTJZSA-N
7
Targets
51
Activities
1
Assay Types
14
PK Parameters
20
Publications
0
Known Names

Molecular Properties

420.6
MW (Da)
2.48
ALogP
7
HBA
1
HBD
60.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H32N6O
MW 420.56
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.02

Activity Summary

IC50 51 meas. best 9.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 4
CHEMBL2107
 IC50 9.47 8.62 0.3 8
Envelope glycoprotein gp160
CHEMBL3520
 IC50 9.25 8.8575 0.6 4
Human immunodeficiency virus 1
CHEMBL378
 IC50 9.0 8.9426 1.0 35
C-X-C chemokine receptor type 4
CHEMBL1250365
 IC50 8.68 8.68 2.1 1
C-X-C chemokine receptor type 4
CHEMBL5556
 IC50 8.37 8.37 4.3 1
C-X-C chemokine receptor type 4
CHEMBL1250366
 IC50 8.11 8.11 7.8 1
Angiotensin-converting enzyme
CHEMBL1808
 IC50 6.71 6.71 193.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 15.9 mL.min-1.kg-1 Mus musculus
CL 5.5 mL.min-1.kg-1 Canis lupus familiaris
CL 5.8 mL.min-1.kg-1 Macaca mulatta
CL 4.5 mL.min-1.kg-1 Rattus norvegicus
CL 651.0 mL.min-1.kg-1 Rattus norvegicus
F 10.0 % Mus musculus
F 21.0 % Rattus norvegicus
F 21.0 % Canis lupus familiaris
F 17.0 % Macaca mulatta
T1/2 4.1 hr Mus musculus
T1/2 8.6 hr Rattus norvegicus
T1/2 12.0 hr Canis lupus familiaris
T1/2 12.0 hr Macaca mulatta
T1/2 0.06367 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 = 0.34 nM 9.47 Inhibition of CXCR4-mediated chemotaxis in SDF1-stimulated human U937 cells trea... 19949058
Envelope glycoprotein gp160 IC50 = 0.56 nM 9.25 Inhibition of HIV1 HXB2 gp120-mediated viral infusion into HEK293 cells after 24... 19949058
C-X-C chemokine receptor type 4 IC50 = 0.87 nM 9.06 Antagonist activity at human CXCR4 expressed in HEK293 cells assessed as inhibit... 19949058
Human immunodeficiency virus 1 IC50 = 1.0 nM 9.0 Antiviral activity against HIV1 isolate 05-121788 assessed as inhibition of vira... 19949058
Human immunodeficiency virus 1 IC50 = 1.0 nM 9.0 Antiviral activity against HIV1 isolate 05-121790 assessed as inhibition of vira... 19949058
Human immunodeficiency virus 1 IC50 = 1.0 nM 9.0 Antiviral activity against HIV1 isolate 05-121792 assessed as inhibition of vira... 19949058
Human immunodeficiency virus 1 IC50 = 1.0 nM 9.0 Antiviral activity against HIV1 isolate 05-121780 assessed as inhibition of vira... 19949058
Human immunodeficiency virus 1 IC50 = 1.0 nM 9.0 Antiviral activity against HIV1 isolate 05-121781 assessed as inhibition of vira... 19949058
Human immunodeficiency virus 1 IC50 = 1.0 nM 9.0 Antiviral activity against HIV1 isolate 05-121783 assessed as inhibition of vira... 19949058
Human immunodeficiency virus 1 IC50 = 1.0 nM 9.0 Antiviral activity against HIV1 isolate 05-121784 assessed as inhibition of vira... 19949058
Human immunodeficiency virus 1 IC50 = 1.0 nM 9.0 Antiviral activity against HIV1 isolate 05-121785 assessed as inhibition of vira... 19949058
Human immunodeficiency virus 1 IC50 = 1.0 nM 9.0 Antiviral activity against HIV1 isolate 05-121787 assessed as inhibition of vira... 19949058
Human immunodeficiency virus 1 IC50 = 1.0 nM 9.0 Antiviral activity against HIV1 isolate 05-121794 assessed as inhibition of vira... 19949058
Human immunodeficiency virus 1 IC50 = 1.0 nM 9.0 Antiviral activity against HIV1 isolate 05-121795 assessed as inhibition of vira... 19949058
Human immunodeficiency virus 1 IC50 = 1.0 nM 9.0 Antiviral activity against HIV1 isolate 05-121796 assessed as inhibition of vira... 19949058
Human immunodeficiency virus 1 IC50 = 1.0 nM 9.0 Antiviral activity against HIV1 isolate 05-121798 assessed as inhibition of vira... 19949058
Human immunodeficiency virus 1 IC50 = 1.0 nM 9.0 Antiviral activity against HIV1 isolate 05-121799 assessed as inhibition of vira... 19949058
Human immunodeficiency virus 1 IC50 = 1.0 nM 9.0 Antiviral activity against HIV1 isolate 05-121800 assessed as inhibition of vira... 19949058
Human immunodeficiency virus 1 IC50 = 1.0 nM 9.0 Antiviral activity against HIV1 isolate 05-121801 assessed as inhibition of vira... 19949058
Human immunodeficiency virus 1 IC50 = 1.0 nM 9.0 Antiviral activity against HIV1 isolate 05-121802 assessed as inhibition of vira... 19949058

Literature References

PubMed DOI Target Context # Activities
19949058 10.1128/aac.01293-09 Human immunodeficiency virus 1 42
19949058 10.1128/aac.01293-09 C-X-C chemokine receptor type 4 17
19949058 10.1128/aac.01293-09 Envelope glycoprotein gp160 8
19949058 10.1128/aac.01293-09 Mus musculus 4
19949058 10.1128/aac.01293-09 Canis familiaris 4
19949058 10.1128/aac.01293-09 Rhesus monkey 4
19949058 10.1128/aac.01293-09 Rattus norvegicus 4
32768738 10.1016/j.ejmech.2020.112537 ADMET 2
38879970 10.1016/j.ejmech.2024.116594 Unchecked 1
38879970 10.1016/j.ejmech.2024.116594 C-X-C chemokine receptor type 4 1
19949058 10.1128/aac.01293-09 HEK293 1
19949058 10.1128/aac.01293-09 HOS 1
19949058 10.1128/aac.01293-09 PBMC 1
19949058 10.1128/aac.01293-09 Cytochrome P450 3A4 1
19949058 10.1128/aac.01293-09 Cytochrome P450 2D6 1
19949058 10.1128/aac.01293-09 Cytochrome P450 2C19 1
19949058 10.1128/aac.01293-09 Cytochrome P450 2C9 1
19949058 10.1128/aac.01293-09 Cytochrome P450 1A2 1
19949058 10.1128/aac.01293-09 Voltage-gated inwardly rectifying potassium channel KCNH2 1
19949058 10.1128/aac.01293-09 Unchecked 1

Data from ChEMBL 36 via Core Engine