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Compound Detail

CHEMBL570522

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CN1CCN(c2cccc3nc(CN(C)[C@H]4CCCc5cccnc54)cn23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL570522
Phase Preclinical
Structure Type MOL
InChI Key FRHRAPSVOIMXJY-FQEVSTJZSA-N
1
Targets
1
Activities
1
Assay Types
17
PK Parameters
8
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
2.99
ALogP
6
HBA
0
HBD
39.9
PSA (Ų)
0.68
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 C23H30N6
MW 390.54
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.45

Activity Summary

IC50 1 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.7 8.7 2.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 100.0 - Rattus norvegicus
AUC 160.0 - Canis lupus familiaris
CL 14.0 mL.min-1.kg-1 Rattus norvegicus
CL 18.0 mL.min-1.kg-1 Canis lupus familiaris
CL 6.0 mL.min-1.kg-1 Macaca fascicularis
CL 14.0 mL.min-1.kg-1 Rattus norvegicus
CL 18.0 mL.min-1.kg-1 Canis lupus familiaris
F 11.0 % Rattus norvegicus
F 13.0 % Canis lupus familiaris
F 10.0 % Macaca fascicularis
F 11.0 % Rattus norvegicus
F 13.0 % Canis lupus familiaris
T1/2 5.5 hr Rattus norvegicus
T1/2 7.6 hr Canis lupus familiaris
T1/2 10.0 hr Macaca fascicularis
T1/2 4.9 hr Rattus norvegicus
T1/2 8.5 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 2.0 nM 8.7 Antiviral activity against HIV1 3B infected human HOS cells expressing human CXC... 19818609

Literature References

PubMed DOI Target Context # Activities
20194023 10.1016/j.bmcl.2010.02.030 Rattus norvegicus 5
20194023 10.1016/j.bmcl.2010.02.030 Canis familiaris 5
19818609 10.1016/j.bmcl.2009.09.056 Rattus norvegicus 4
19818609 10.1016/j.bmcl.2009.09.056 Canis familiaris 4
19818609 10.1016/j.bmcl.2009.09.056 Cynomolgus monkey 4
19818609 10.1016/j.bmcl.2009.09.056 Human immunodeficiency virus 1 2
19818609 10.1016/j.bmcl.2009.09.056 C-X-C chemokine receptor type 4 1
19818609 10.1016/j.bmcl.2009.09.056 HOS 1

Data from ChEMBL 36 via Core Engine