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Compound Detail

CHEMBL1926893

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COc1ccc(N(Cc2cnccc2C)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1926893
Phase Preclinical
Structure Type MOL
InChI Key LRCYIGFALPKLCL-HSZRJFAPSA-N
3
Targets
3
Activities
1
Assay Types
10
PK Parameters
19
Publications
0
Known Names

Molecular Properties

550.1
MW (Da)
5.74
ALogP
6
HBA
1
HBD
70.6
PSA (Ų)
0.32
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H40ClN5O2
MW 550.15
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -1.18

Activity Summary

IC50 3 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 5
CHEMBL274
 IC50 9.7 9.7 0.2 1
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.66 8.66 2.2 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 6.6 6.6 250.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 731.7 ng.hr.mL-1 Canis lupus familiaris
AUC 12488.4 ng.hr.mL-1 Rattus norvegicus
CL 30.0 mL.min-1.kg-1 Canis lupus familiaris
CL 46.7 mL.min-1.kg-1 Rattus norvegicus
Cmax 580.0 nM Canis lupus familiaris
Cmax 3800.0 nM Rattus norvegicus
F 21.0 % Canis lupus familiaris
F 67.0 % Rattus norvegicus
T1/2 13.5 hr Canis lupus familiaris
T1/2 10.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 5 IC50 = 0.2 nM 9.7 Antagonist activity against human CCR5 assessed as inhibition of HIV1 gp120-indu... 22033460
Human immunodeficiency virus 1 IC50 = 2.2 nM 8.66 Antiviral activity against R5 tropic Human immunodeficiency virus 1 BAL infected... 22033460
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 250.0 nM 6.6 Inhibition of human ERG 22033460

Literature References

PubMed DOI Target Context # Activities
22033460 10.1016/j.bmcl.2011.09.133 Rattus norvegicus 7
22033460 10.1016/j.bmcl.2011.09.133 Canis familiaris 6
22033460 10.1016/j.bmcl.2011.09.133 C-C chemokine receptor type 5 2
22033460 10.1016/j.bmcl.2011.09.133 Cytochrome P450 2C19 1
22033460 10.1016/j.bmcl.2011.09.133 Human immunodeficiency virus 1 1
22033460 10.1016/j.bmcl.2011.09.133 PBMC 1
22033460 10.1016/j.bmcl.2011.09.133 Plasma 1
22033460 10.1016/j.bmcl.2011.09.133 Muscarinic acetylcholine receptor M2 1
22033460 10.1016/j.bmcl.2011.09.133 Cytochrome P450 3A4 1
22033460 10.1016/j.bmcl.2011.09.133 Cytochrome P450 2C9 1
22033460 10.1016/j.bmcl.2011.09.133 Cytochrome P450 1A2 1
22033460 10.1016/j.bmcl.2011.09.133 C-X-C chemokine receptor type 2 1
22033460 10.1016/j.bmcl.2011.09.133 Cytochrome P450 2D6 1
22033460 10.1016/j.bmcl.2011.09.133 Voltage-gated inwardly rectifying potassium channel KCNH2 1
22033460 10.1016/j.bmcl.2011.09.133 C-C chemokine receptor type 1 1
22033460 10.1016/j.bmcl.2011.09.133 C-C chemokine receptor type 4 1
22033460 10.1016/j.bmcl.2011.09.133 C-C chemokine receptor type 2 1
22033460 10.1016/j.bmcl.2011.09.133 C-X-C chemokine receptor type 1 1
22033460 10.1016/j.bmcl.2011.09.133 C-X-C chemokine receptor type 4 1

Data from ChEMBL 36 via Core Engine