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Compound Detail

CHEMBL301454

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Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccccc3)CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL301454
Phase Preclinical
Structure Type MOL
InChI Key JBRPUKJNMGIQRP-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
8
PK Parameters
8
Publications
0
Known Names

Molecular Properties

495.7
MW (Da)
6.47
ALogP
3
HBA
0
HBD
26.8
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H41N3O
MW 495.71
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.71

Activity Summary

IC50 9 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 5
CHEMBL274
 IC50 8.85 8.394 1.4 5
C-C chemokine receptor type 5
CHEMBL1075263
 IC50 8.52 8.52 3.0 1
Unchecked
CHEMBL612545
 IC50 7.92 7.31 12.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 6.17 6.17 670.0 1

Pharmacokinetic Data

Parameter Value Units Species
Cmax 181.56 nM Rattus norvegicus
Cmax 14.12 nM Simiiformes
F 85.0 % Rattus norvegicus
F 4.0 % Eutheria
MRT 8.9 hr -
MRT 4.1 hr Simiiformes
Tmax 0.5 hr Simiiformes
Tmax 2.0 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 = 1.4 nM 8.85 Antagonistic activity against human C-C chemokine receptor type 5. 15055994
C-C chemokine receptor type 5 IC50 = 1.4 nM 8.85 Displacement of [125I]RANTES from human CCR5 expressed in CHO cells 18267361
C-C chemokine receptor type 5 IC50 = 3.0 nM 8.52 Antagonistic activity against monkey C-C chemokine receptor type 5. 15055994
C-C chemokine receptor type 5 IC50 = 3.0 nM 8.52 Displacement of radiolabeled MIP-1alpha from cynomolgus monkey CCR5 expressed in... 18267361
Unchecked IC50 = 12.0 nM 7.92 Compound was evaluated for rises in intracellular [Ca2+] levels pre-incubation a... 15055994
C-C chemokine receptor type 5 IC50 = 12.2 nM 7.91 Rises in intracellular [Ca2+] levels by using [Ca2+] sensitive Fluo4 dye in C-C ... 15055994
C-C chemokine receptor type 5 IC50 = 14.4 nM 7.84 Migration of compound was evaluated in cell migration assay with C-C chemokine r... 15055994
Unchecked IC50 = 200.0 nM 6.7 Compound was evaluated for rises in intracellular [Ca2+] levels pre-incubation a... 15055994
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 670.0 nM 6.17 Displacement of [3H]dofetilide from human ERG expressed in HEK293 cell membranes 18267361

Literature References

PubMed DOI Target Context # Activities
15055994 10.1021/jm031046g ADMET 7
15055994 10.1021/jm031046g C-C chemokine receptor type 5 4
15055994 10.1021/jm031046g Rattus norvegicus 3
15055994 10.1021/jm031046g Unchecked 2
18267361 10.1016/j.bmcl.2008.01.108 C-C chemokine receptor type 5 2
15055994 10.1021/jm031046g No relevant target 1
18267361 10.1016/j.bmcl.2008.01.108 Heart 1
18267361 10.1016/j.bmcl.2008.01.108 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine