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Compound Detail

CHEMBL1770298

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Cc1ccc(C(NC(=O)c2ccccc2O)C(=O)Nc2c(C)cccc2C)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1770298
Phase Preclinical
Structure Type MOL
InChI Key AHTURLVFIJHCLS-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
5
PK Parameters
12
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
4.49
ALogP
4
HBA
3
HBD
78.4
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N2O3S
MW 394.50
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.25

Activity Summary

IC50 9 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
fMet-Leu-Phe receptor
CHEMBL3359
 IC50 7.0 6.4167 100.0 6
Unchecked
CHEMBL612545
 IC50 5.9 5.9 1258.9 1
fMet-Leu-Phe receptor
CHEMBL1770037
 IC50 4.6 4.6 25118.9 1
THP-1
CHEMBL614245
 IC50 4.1 4.1 79432.8 1

Pharmacokinetic Data

Parameter Value Units Species
CL 43.0 mL.min-1.g-1 Homo sapiens
CL 70.0 uL/min Rattus norvegicus
CL 43.0 mL.min-1.g-1 Homo sapiens
CL 70.0 uL.min-1.(10^6cells)-1 Rattus norvegicus
T1/2 260.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
fMet-Leu-Phe receptor IC50 = 100.0 nM 7.0 Displacement of [3H]fMLF from human FPR1 expressed in CHO cells by scintillation... 21486695
fMet-Leu-Phe receptor IC50 = 316.23 nM 6.5 Intrinsic activity at FPR1 in human neutrophils assessed as increase in calcium ... 21486695
fMet-Leu-Phe receptor IC50 = 398.11 nM 6.4 Antagonist activity at FPR1 in human neutrophils assessed as inhibition of fMLF-... 21486695
fMet-Leu-Phe receptor IC50 = 398.11 nM 6.4 Antagonist activity at FPR1 in human neutrophils assessed as inhibition of fMLF-... 21486695
fMet-Leu-Phe receptor IC50 = 398.11 nM 6.4 Antagonist activity at human FPR1 in human neutrophils assessed as inhibition of... 21955939
Unchecked IC50 = 1258.93 nM 5.9 Antagonist activity at rat FPR1 expressed in HEK293 cells assessed as inhibition... 21486695
fMet-Leu-Phe receptor IC50 = 1584.89 nM 5.8 Antagonist activity at human FPR1 in expressed in HEK293 cells assessed as inhib... 21486695
fMet-Leu-Phe receptor IC50 = 25118.86 nM 4.6 Antagonist activity at mouse FPR1 expressed in HEK293 cells assessed as inhibiti... 21486695
THP-1 IC50 = 79432.82 nM 4.1 Cytotoxicity against human THP1 cells assessed as cell viability after 24 hrs by... 21486695

Literature References

PubMed DOI Target Context # Activities
21486695 10.1016/j.bmcl.2011.03.049 fMet-Leu-Phe receptor 9
- 10.6019/CHEMBL3301361 ADMET 4
21486695 10.1016/j.bmcl.2011.03.049 No relevant target 2
21486695 10.1016/j.bmcl.2011.03.049 ADMET 1
21486695 10.1016/j.bmcl.2011.03.049 THP-1 1
21486695 10.1016/j.bmcl.2011.03.049 Unchecked 1
21486695 10.1016/j.bmcl.2011.03.049 C5a anaphylatoxin chemotactic receptor 1 1
21486695 10.1016/j.bmcl.2011.03.049 C-X-C chemokine receptor type 2 1
21486695 10.1016/j.bmcl.2011.03.049 N-formyl peptide receptor 2 1
21486695 10.1016/j.bmcl.2011.03.049 Hepatocyte 1
21955939 10.1016/j.bmcl.2011.08.085 fMet-Leu-Phe receptor 1
- 10.6019/CHEMBL3301361 No relevant target 1

Data from ChEMBL 36 via Core Engine