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Compound Detail

CHEMBL275634

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CCC(OCCc1c2c3c(c(OCc4ccc(-c5ccccc5)cn4)ccc3n1Cc1ccc(Cl)cc1)CC(C)S2)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL275634
Phase Preclinical
Structure Type MOL
InChI Key JCBSPQXPBDDSEZ-UHFFFAOYSA-N
2
Targets
16
Activities
1
Assay Types
4
PK Parameters
8
Publications
0
Known Names

Molecular Properties

627.2
MW (Da)
8.44
ALogP
6
HBA
1
HBD
73.6
PSA (Ų)
0.15
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H35ClN2O4S
MW 627.21
Aromatic Rings 5
Heavy Atoms 44
NP-Likeness -0.67

Activity Summary

IC50 16 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homo sapiens
CHEMBL372
 IC50 9.0 8.306 1.0 10
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 8.1 7.5383 8.0 6

Pharmacokinetic Data

Parameter Value Units Species
Cmax 5500.0 nM Rattus norvegicus
F 88.0 % Rattus norvegicus
F 88.0 % Rattus norvegicus
Tmax 6.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homo sapiens IC50 = 1.0 nM 9.0 Effect on production of LTB4 in human whole blood 8164257
Homo sapiens IC50 = 1.8 nM 8.74 Effect on production of LTB4 in human whole blood 8164257
Homo sapiens IC50 = 3.5 nM 8.46 Effect on production of LTB4 in human polymorphonuclear leukocytes 8164257
Homo sapiens IC50 = 3.8 nM 8.42 Effect on production of LTB4 in human whole blood 8164257
Homo sapiens IC50 = 4.0 nM 8.4 Effect on production of LTB4 in human polymorphonuclear leukocytes 8164257
Homo sapiens IC50 = 4.8 nM 8.32 Effect on production of LTB4 in human whole blood 8164257
Homo sapiens IC50 = 7.0 nM 8.15 Effect on production of LTB4 in human polymorphonuclear leukocytes 8164257
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 8.0 nM 8.1 In vitro inhibition of human 5-Lipoxygenase. 8164257
Homo sapiens IC50 = 10.0 nM 8.0 Effect on production of LTB4 in human polymorphonuclear leukocytes 8164257
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 13.0 nM 7.89 In vitro inhibition of human 5-Lipoxygenase. 8164257
Homo sapiens IC50 = 16.0 nM 7.8 Effect on production of LTB4 in human whole blood 8164257
Homo sapiens IC50 = 17.0 nM 7.77 Effect on production of LTB4 in human polymorphonuclear leukocytes 8164257
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 22.0 nM 7.66 Inhibition of Human 5-lipoxygenase 7473582
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 22.0 nM 7.66 In vitro inhibition of human 5-Lipoxygenase. 8164257
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 80.0 nM 7.1 In vitro inhibition of human 5-Lipoxygenase. 8164257
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 150.0 nM 6.82 In vitro inhibition of human 5-Lipoxygenase. 8164257

Literature References

PubMed DOI Target Context # Activities
8164257 10.1021/jm00034a013 Homo sapiens 10
8164257 10.1021/jm00034a013 Polyunsaturated fatty acid 5-lipoxygenase 5
8164257 10.1021/jm00034a013 Rattus norvegicus 5
8164257 10.1021/jm00034a013 Unchecked 4
7473582 10.1021/jm00022a020 Polyunsaturated fatty acid 5-lipoxygenase 1
7473582 10.1021/jm00022a020 ADMET 1
7473582 10.1021/jm00022a020 Rattus norvegicus 1
8164257 10.1021/jm00034a013 ADMET 1

Data from ChEMBL 36 via Core Engine