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Compound Detail

CHEMBL2018953

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O=C([C@H]1CCCCN1)N1CCN(c2nc(NCc3ccc(Cl)cc3Cl)c3cccnc3n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2018953
Phase Preclinical
Structure Type MOL
InChI Key GDQQUDANFRCFMF-HXUWFJFHSA-N
1
Targets
9
Activities
4
Assay Types
2
PK Parameters
11
Publications
0
Known Names

Molecular Properties

500.4
MW (Da)
3.73
ALogP
7
HBA
2
HBD
86.3
PSA (Ų)
0.55
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27Cl2N7O
MW 500.43
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.44

Activity Summary

IC50 4 meas. best 8.26
Kd 3 meas. best 7.3
EC50 1 meas. best 8.0
Ki 1 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 4
CHEMBL2414
 Ki 9.1 9.1 0.8 1
C-C chemokine receptor type 4
CHEMBL2414
 IC50 8.26 8.26 5.5 4
C-C chemokine receptor type 4
CHEMBL2414
 EC50 8.0 8.0 10.0 1
C-C chemokine receptor type 4
CHEMBL2414
 Kd 7.3 7.3 50.1 3

Pharmacokinetic Data

Parameter Value Units Species
CL 9.88 uL.min-1.(10^6cells)-1 Rattus norvegicus
CL 24.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 4 Ki = 0.7943 nM 9.1 Displacement of [125I]TARC from human CCR4 expressed in CHO membranes by SPA 22437117
C-C chemokine receptor type 4 IC50 = 5.495 nM 8.26 Antagonist activity at human CCR4 expressed in CHO membranes assessed as inhibit... 22437117
C-C chemokine receptor type 4 IC50 = 5.495 nM 8.26 Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell mem... 23409871
C-C chemokine receptor type 4 IC50 = 5.495 nM 8.26 Antagonist activity at human CCR4 expressed in CHO cell membranes by [35S]-GTPga... 24909677
C-C chemokine receptor type 4 IC50 = 5.495 nM 8.26 Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell mem... 28801066
C-C chemokine receptor type 4 EC50 = 10.0 nM 8.0 Induction of CCR4 internalisation in human HUT78 cells after 30 mins by flow cyt... 26991939
C-C chemokine receptor type 4 Kd = 50.12 nM 7.3 Antagonist activity at human CCR4 in human whole blood assessed as inhibition of... 22437117
C-C chemokine receptor type 4 Kd = 50.12 nM 7.3 Antagonist activity at CCR4 receptor in human whole blood assessed as F-actin po... 23409871
C-C chemokine receptor type 4 Kd = 50.12 nM 7.3 Antagonist activity at CCR4 in human whole blood assessed as F-actin polymerizat... 24909677

Literature References

PubMed DOI Target Context # Activities
22437117 10.1016/j.bmcl.2012.02.104 C-C chemokine receptor type 4 3
23409871 10.1021/jm301572h No relevant target 3
- 10.6019/CHEMBL3301361 No relevant target 3
- 10.6019/CHEMBL3301361 ADMET 3
23409871 10.1021/jm301572h C-C chemokine receptor type 4 2
24909677 10.1016/j.bmc.2014.05.021 C-C chemokine receptor type 4 2
24909677 10.1016/j.bmc.2014.05.021 No relevant target 2
28801066 10.1016/j.bmc.2017.07.052 No relevant target 2
22437117 10.1016/j.bmcl.2012.02.104 No relevant target 1
26991939 10.1016/j.ejmech.2016.02.058 C-C chemokine receptor type 4 1
28801066 10.1016/j.bmc.2017.07.052 C-C chemokine receptor type 4 1

Data from ChEMBL 36 via Core Engine