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Compound Detail

CHEMBL4067429

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CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@@]2(C)CCOC2)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4067429
Phase Preclinical
Structure Type MOL
InChI Key DNXKACKCTLURQN-ACJLOTCBSA-N
3
Targets
6
Activities
1
Assay Types
15
PK Parameters
20
Publications
0
Known Names

Molecular Properties

414.9
MW (Da)
3.23
ALogP
5
HBA
3
HBD
104.7
PSA (Ų)
0.52
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 C18H23ClN2O5S
MW 414.91
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.50

Activity Summary

IC50 6 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 2
CHEMBL2434
 IC50 9.0 8.02 1.0 4
C-X-C chemokine receptor type 2
CHEMBL4105830
 IC50 8.23 8.23 5.9 1
C-X-C chemokine receptor type 1
CHEMBL4029
 IC50 5.42 5.42 3800.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 9.1 mL.min-1.kg-1 Rattus norvegicus
CL 5.6 mL.min-1.kg-1 Canis lupus familiaris
CL 0.79 mL.min-1.g-1 Homo sapiens
CL 7.7 mL.min-1.g-1 Rattus norvegicus
CL 1.8 mL.min-1.g-1 Canis lupus familiaris
Cmax 1089.39 nM Rattus norvegicus
Cmax 1754.6 nM Canis lupus familiaris
F 47.0 % Rattus norvegicus
F 76.0 % Canis lupus familiaris
Fu 0.027 - Rattus norvegicus
Fu 0.123 - Rattus norvegicus
T1/2 4.3 hr Rattus norvegicus
T1/2 3.6 hr Canis lupus familiaris
Tmax 1.0 hr Rattus norvegicus
Tmax 1.1 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-X-C chemokine receptor type 2 IC50 = 1.0 nM 9.0 Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombi... 29406702
C-X-C chemokine receptor type 2 IC50 = 5.2 nM 8.28 Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombi... 29406702
C-X-C chemokine receptor type 2 IC50 = 5.9 nM 8.23 Antagonist activity at CXCR2 in C57 mouse whole blood assessed as inhibition of ... 29406702
C-X-C chemokine receptor type 2 IC50 = 40.0 nM 7.4 Antagonist activity at CXCR2 in human whole blood assessed as inhibition of GROa... 29406702
C-X-C chemokine receptor type 2 IC50 = 39.81 nM 7.4 Antagonist activity at CXCR2 in human whole blood assessed as inhibition of GROa... 29406702
C-X-C chemokine receptor type 1 IC50 = 3800.0 nM 5.42 Antagonist activity at CXCR1 (unknown origin) 29406702

Literature References

PubMed DOI Target Context # Activities
29406702 10.1021/acs.jmedchem.7b01854 Unchecked 19
29406702 10.1021/acs.jmedchem.7b01854 Rattus norvegicus 9
29406702 10.1021/acs.jmedchem.7b01854 Canis familiaris 8
29406702 10.1021/acs.jmedchem.7b01854 C-X-C chemokine receptor type 2 7
29406702 10.1021/acs.jmedchem.7b01854 ADMET 3
29406702 10.1021/acs.jmedchem.7b01854 C-C chemokine receptor type 2 2
29406702 10.1021/acs.jmedchem.7b01854 C-X-C chemokine receptor type 1 2
29406702 10.1021/acs.jmedchem.7b01854 CX3C chemokine receptor 1 2
29406702 10.1021/acs.jmedchem.7b01854 Chemerin-like receptor 1 2
29406702 10.1021/acs.jmedchem.7b01854 C-C chemokine receptor type 9 2
29406702 10.1021/acs.jmedchem.7b01854 C-C chemokine receptor type 8 2
29406702 10.1021/acs.jmedchem.7b01854 C-C chemokine receptor type 7 2
29406702 10.1021/acs.jmedchem.7b01854 C-C chemokine receptor type 6 2
29406702 10.1021/acs.jmedchem.7b01854 C-C chemokine receptor type 5 2
29406702 10.1021/acs.jmedchem.7b01854 C-C chemokine receptor type 4 2
29406702 10.1021/acs.jmedchem.7b01854 C-C chemokine receptor type 3 2
29406702 10.1021/acs.jmedchem.7b01854 MDCK-MDR1 2
29406702 10.1021/acs.jmedchem.7b01854 Atypical chemokine receptor 2 2
29406702 10.1021/acs.jmedchem.7b01854 Brain 2
29406702 10.1021/acs.jmedchem.7b01854 Blood 2

Data from ChEMBL 36 via Core Engine