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Compound Detail

CHEMBL30110

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O=C1CCCN(c2ccccc2)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL30110
Phase Preclinical
Structure Type MOL
InChI Key XHYBFCBDMIPDON-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
4
PK Parameters
14
Publications
0
Known Names

Molecular Properties

176.2
MW (Da)
1.32
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.70
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H12N2O
MW 176.22
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness -0.34

Activity Summary

IC50 10 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL312
 IC50 6.28 5.772 530.0 5
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 6.16 5.948 700.0 5

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.32 hr -
T1/2 0.75 hr -
T1/2 1.2 hr -
T1/2 1.1 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 530.0 nM 6.28 In vitro inhibition of rat 5-Lipoxygenase 1903450
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 700.0 nM 6.16 In vitro 5-lipoxygenase inhibitory activity against calcium ionophore (A23187) i... 8831760
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 700.0 nM 6.16 Inhibitory activity against human whole blood, LTB4 5-lipoxygenase was evaluated -
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 1000.0 nM 6.0 In vitro 5-lipoxygenase inhibitory activity against calcium ionophore (A23187) i... 8831760
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 1000.0 nM 6.0 Inhibitory activity against intact human PMNL, LTB4 5-lipoxygenase was evaluated -
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 1200.0 nM 5.92 In vitro 5-lipoxygenase inhibitory activity against calcium ionophore (A23187) i... 8831760
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 1200.0 nM 5.92 Inhibitory activity against intact rat PMNL, LTB4 5-lipoxygenase was evaluated -
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 3800.0 nM 5.42 Inhibitory activity against 5-lipoxygenase. -
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 4300.0 nM 5.37 Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by... 8831760
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 4300.0 nM 5.37 Inhibitory activity against RBL broken cell-supematant 5-lipoxygenase was evalua... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(00)80511-9 ADMET 6
8831760 10.1021/jm960372b Polyunsaturated fatty acid 5-lipoxygenase 4
- 10.1016/S0960-894X(00)80511-9 Polyunsaturated fatty acid 5-lipoxygenase 4
8831760 10.1021/jm960372b Cyclooxygenase 3
- 10.1016/S0960-894X(00)80511-9 Cyclooxygenase 3
- 10.1016/S0960-894X(00)80512-0 Polyunsaturated fatty acid 5-lipoxygenase 1
1903450 10.1021/jm00109a006 Polyunsaturated fatty acid 5-lipoxygenase 1
1903450 10.1021/jm00109a006 No relevant target 1
8831760 10.1021/jm960372b Polyunsaturated fatty acid lipoxygenase ALOX12 1
8831760 10.1021/jm960372b Polyunsaturated fatty acid lipoxygenase ALOX15 1
- 10.1016/S0960-894X(00)80511-9 Polyunsaturated fatty acid lipoxygenase ALOX12 1
- 10.1016/S0960-894X(00)80511-9 Polyunsaturated fatty acid lipoxygenase ALOX15 1
- 10.1016/S0960-894X(00)80511-9 Canis familiaris 1
- 10.1016/S0960-894X(00)80511-9 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine