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Compound Detail

CHEMBL4082136

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

Basic Information

ChEMBL ID CHEMBL4082136
Phase Preclinical
Structure Type MOL
InChI Key BJFCUPZGDUWSBC-CYBMUJFWSA-N
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names

Molecular Properties

377.5
MW (Da)
3.07
ALogP
5
HBA
3
HBD
119.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23N3O4S
MW 377.47
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.79

Activity Summary

IC50 2 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 2
CHEMBL2434
 IC50 9.7 8.25 0.2 2

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.116 - Rattus norvegicus
Fu 0.034 - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-X-C chemokine receptor type 2 IC50 = 0.1995 nM 9.7 Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombi... 29406702
C-X-C chemokine receptor type 2 IC50 = 158.49 nM 6.8 Antagonist activity at CXCR2 in human whole blood assessed as inhibition of GROa... 29406702

Literature References

PubMed DOI Target Context # Activities
29406702 10.1021/acs.jmedchem.7b01854 C-X-C chemokine receptor type 2 2
29406702 10.1021/acs.jmedchem.7b01854 Blood 2
29406702 10.1021/acs.jmedchem.7b01854 Unchecked 2
29406702 10.1021/acs.jmedchem.7b01854 Brain 2
29406702 10.1021/acs.jmedchem.7b01854 MDCK-MDR1 1
29406702 10.1021/acs.jmedchem.7b01854 No relevant target 1
29406702 10.1021/acs.jmedchem.7b01854 ADMET 1

Data from ChEMBL 36 via Core Engine