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Compound Detail

CHEMBL274642

BW-755C
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NC1=NN(c2cccc(C(F)(F)F)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL274642
Name BW-755C
Phase Preclinical
Structure Type MOL
InChI Key CPXGGWXJNQSFEP-UHFFFAOYSA-N
7
Targets
30
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

229.2
MW (Da)
2.19
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.80
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 C10H10F3N3
MW 229.21
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -1.66

Activity Summary

IC50 28 meas. best 6.16
EC50 2 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.16 5.33 700.0 2
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 6.12 5.5175 750.0 4
Cyclooxygenase
CHEMBL2095157
 IC50 6.1 5.54 800.0 3
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL312
 IC50 6.05 5.5292 890.0 13
Prostaglandin G/H synthase (cyclooxygenase)
CHEMBL2111358
 IC50 5.89 5.89 1300.0 1
Cyclooxygenase
CHEMBL2094253
 IC50 5.24 4.7233 5800.0 3
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 EC50 5.17 5.17 6800.0 1
Mus musculus
CHEMBL375
 EC50 5.07 5.07 8500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 700.0 nM 6.16 Inhibitory activity against Leukotriene B4 receptor in human PMN 1313879
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 750.0 nM 6.12 Evaluated for inhibition of the formation and release of 5-lipoxygenase in isola... 2329571
Cyclooxygenase IC50 = 800.0 nM 6.1 Inhibitory activity against intact rat PMNL, PGE-2 cyclooxygenase was evaluated -
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 890.0 nM 6.05 In vitro inhibition of RBL-1 5-lipoxygenase; Value ranges from 0.72-1.07 3681891
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 1000.0 nM 6.0 Inhibition of rat basophilic leukemia cell 5-lipoxygenase -
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 1300.0 nM 5.89 In vitro inhibition of 5-lipoxygenase (5-lo) from the 20000 g supernatant of RBI... 2066989
Prostaglandin G/H synthase (cyclooxygenase) IC50 = 1300.0 nM 5.89 Inhibition of ovine seminal vesicle prostaglandin synthetase -
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 1300.0 nM 5.89 In vitro inhibitory activity against 5-lipoxygenase from rat basophilic leukemia... 3599023
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 1300.0 nM 5.89 In vitro inhibitory activity against RBL-1 5-LO 3820229
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 2000.0 nM 5.7 Inhibition of 5-lipoxygenase in rat RBL-1 cells 2319562
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 2000.0 nM 5.7 Iin vitro inhibition of 5-lipoxygenase activity in rat basophil leukemia type 1(... 2213827
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 2000.0 nM 5.7 Inhibitory activity against RBL broken cell-supematant 5-lipoxygenase was evalua... -
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 3000.0 nM 5.52 The compound was tested for inhibitory activity against 5-lipoxygenase in human ... 1635053
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 4900.0 nM 5.31 Inhibitory activity against intact human PMNL, LTB4 5-lipoxygenase was evaluated -
Cyclooxygenase IC50 = 5000.0 nM 5.3 In vitro inhibition of PGE-2 production was measured in rat blood 1848292
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 5000.0 nM 5.3 In vitro inhibition of rat 5-Lipoxygenase 1903450
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 5600.0 nM 5.25 Inhibitory activity against 5-lipoxygenase obtained from rat basophilic leukemia... 9484493
Cyclooxygenase IC50 = 5800.0 nM 5.24 Inhibitory activity against human whole blood, TXB2 cyclooxygenase was evaluated -
Cyclooxygenase IC50 = 6000.0 nM 5.22 In vitro for prostaglandin G/H synthase inhibitory activity against rat basophil... 2213827
Polyunsaturated fatty acid 5-lipoxygenase EC50 = 6800.0 nM 5.17 In vitro inhibition of ionophore stimulated LTB4 release from human peripheral b... 1324317

Literature References

PubMed DOI Target Context # Activities
3114493 10.1021/jm00392a024 Cavia porcellus 5
3114493 10.1021/jm00392a024 Rattus norvegicus 4
- 10.1016/S0960-894X(00)80511-9 Polyunsaturated fatty acid 5-lipoxygenase 4
- 10.1016/S0960-894X(00)80511-9 Cyclooxygenase 3
2213827 10.1021/jm00172a010 Polyunsaturated fatty acid 5-lipoxygenase 2
2213827 10.1021/jm00172a010 Mus musculus 2
- 10.6019/CHEMBL3301361 No relevant target 2
1848292 10.1021/jm00107a023 Polyunsaturated fatty acid 5-lipoxygenase 2
7739006 10.1021/jm00009a008 Rattus norvegicus 2
7739006 10.1021/jm00009a008 Cyclooxygenase 2
7739006 10.1021/jm00009a008 Polyunsaturated fatty acid 5-lipoxygenase 2
1903450 10.1021/jm00109a006 Polyunsaturated fatty acid 5-lipoxygenase 2
1313879 10.1021/jm00085a019 Unchecked 1
1848292 10.1021/jm00107a023 Cyclooxygenase 1
- 10.1016/S0960-894X(01)81260-9 Phospholipase A2 1
33422907 10.1016/j.bmc.2020.115971 Unchecked 1
1903450 10.1021/jm00109a006 Cavia porcellus 1
1324317 10.1021/jm00095a012 Polyunsaturated fatty acid 5-lipoxygenase 1
1324317 10.1021/jm00095a012 Mus musculus 1
2329571 10.1021/jm00167a032 Polyunsaturated fatty acid 5-lipoxygenase 1

Data from ChEMBL 36 via Core Engine