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Compound Detail

CHEMBL277930

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CC[N+]1(C/C2=C/CCCCCC2)CCC(NC(=O)C2c3cc(Cl)ccc3Oc3ccc(Cl)cc32)CC1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL277930
Phase Preclinical
Structure Type MOL
InChI Key FOAFBMYSXIGAOX-LQGGPMKRSA-N
Parent Compound CHEMBL331897
Active Moiety CHEMBL331897
4
Targets
16
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

528.5
MW (Da)
7.63
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.32
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H37Cl2IN2O2
MW 655.45
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -0.35

Activity Summary

IC50 16 meas. best 9.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 3
CHEMBL3473
 IC50 9.24 8.8967 0.6 3
C-C chemokine receptor type 1
CHEMBL2413
 IC50 9.14 8.7567 0.7 6
C-C chemokine receptor type 1
CHEMBL3872
 IC50 8.24 7.642 5.8 5
Probable C-C chemokine receptor type 3
CHEMBL3406
 IC50 6.46 6.4 350.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 3 IC50 = 0.58 nM 9.24 Inhibitory activity against I-Eotaxin binding to human CCR3 receptors 11311066
C-C chemokine receptor type 3 IC50 = 0.58 nM 9.24 Concentration required for 50% inhibition of [125I]eotaxin binding to human CCR3... 11354381
C-C chemokine receptor type 1 IC50 = 0.73 nM 9.14 Inhibitory activity against MIP-1 alpha- induced [Ca2+] response in U937 cells e... 11311066
C-C chemokine receptor type 1 IC50 = 0.9 nM 9.05 Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors. 11311066
C-C chemokine receptor type 1 IC50 = 0.9 nM 9.05 Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors. 11311066
C-C chemokine receptor type 1 IC50 = 0.9 nM 9.05 Concentration required for 50% inhibition of [125I]eotaxin binding to human CCR1... 11354381
C-C chemokine receptor type 1 IC50 = 1.2 nM 8.92 Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors. 11311066
C-C chemokine receptor type 1 IC50 = 5.8 nM 8.24 Inhibitory activity against [125I]-MIP-1 alpha binding to mouse CCR1 receptors. 11311066
C-C chemokine receptor type 1 IC50 = 5.8 nM 8.24 Inhibitory activity against 125 I -MIP-1 alpha binding to mouse CCR1 receptors 11311066
C-C chemokine receptor type 3 IC50 = 6.1 nM 8.21 Inhibitory activity against I-Eotaxin induced [Ca2+] response in human CCR3 rece... 11311066
C-C chemokine receptor type 1 IC50 = 12.0 nM 7.92 Inhibitory activity against [125I]-MIP-1 alpha binding to mouse CCR1 receptors. 11311066
C-C chemokine receptor type 1 IC50 = 21.0 nM 7.68 inhibitory activity against MIP-1 alpha- induced [Ca2+] response in U937 cells e... 11311066
C-C chemokine receptor type 1 IC50 = 47.0 nM 7.33 Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors. 11311066
Probable C-C chemokine receptor type 3 IC50 = 350.0 nM 6.46 Inhibitory activity against I-Eotaxin induced [Ca2+] response in mouse CCR3 rece... 11311066
Probable C-C chemokine receptor type 3 IC50 = 460.0 nM 6.34 Inhibitory activity against I-Eotaxin alpha binding to mouse CCR3 receptors 11311066
C-C chemokine receptor type 1 IC50 = 740.0 nM 6.13 Inhibitory activity against [125I]-MIP-1 alpha binding to mouse CCR1 receptors. 11311066

Literature References

PubMed DOI Target Context # Activities
11311066 10.1021/jm0004244 C-C chemokine receptor type 1 10
11311066 10.1021/jm0004244 C-C chemokine receptor type 3 2
11311066 10.1021/jm0004244 Probable C-C chemokine receptor type 3 2
11311066 10.1021/jm0004244 Unchecked 2
- 10.6019/CHEMBL4513161 Pseudomonas aeruginosa 2
- 10.6019/CHEMBL4513161 HEK293 1
- 10.6019/CHEMBL4513161 Erythrocyte 1
- 10.6019/CHEMBL4513161 Staphylococcus aureus 1
- 10.6019/CHEMBL4513161 Acinetobacter baumannii 1
- 10.6019/CHEMBL4513161 Klebsiella pneumoniae 1
- 10.6019/CHEMBL4513161 Escherichia coli 1
- 10.6019/CHEMBL4513161 Cryptococcus neoformans 1
- 10.6019/CHEMBL4513161 Candida albicans 1
11354381 10.1016/s0960-894x(01)00176-7 C-C chemokine receptor type 1 1
11354381 10.1016/s0960-894x(01)00176-7 C-C chemokine receptor type 3 1
11311066 10.1021/jm0004244 C-C chemokine receptor type 5 1
11311066 10.1021/jm0004244 C-C chemokine receptor type 4 1
11311066 10.1021/jm0004244 C-C chemokine receptor type 2 1

Data from ChEMBL 36 via Core Engine