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Compound Detail

CHEMBL267865

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CCCCc1ccc(/N=C/NO)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL267865
Phase Preclinical
Structure Type MOL
InChI Key LYNOGBKNFIHKLE-UHFFFAOYSA-N
11
Targets
21
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

206.3
MW (Da)
2.98
ALogP
2
HBA
2
HBD
44.6
PSA (Ų)
0.44
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 C12H18N2O
MW 206.29
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -0.52

Activity Summary

IC50 21 meas. best 8.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.46 7.3775 3.5 4
Homo sapiens
CHEMBL372
 IC50 8.05 8.05 8.9 1
Cytochrome P450 4F11
CHEMBL4295949
 IC50 7.92 7.92 11.9 1
Cytochrome P450 2D6
CHEMBL289
 IC50 7.0 5.05 100.0 3
Cytochrome P450 2C9
CHEMBL3397
 IC50 7.0 5.765 100.0 4
Cytochrome P450 3A4
CHEMBL340
 IC50 7.0 5.11 100.0 3
Cytochrome P450 4F12
CHEMBL3509589
 IC50 6.81 6.81 155.3 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 6.57 6.57 272.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 6.34 6.34 461.0 1
Cytochrome P450 4Z1
CHEMBL4523375
 IC50 6.22 6.22 600.9 1
Prostaglandin G/H synthase 2
CHEMBL4102
 IC50 5.64 5.64 2300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3.5 nM 8.46 Inhibitory activity against 20-HETE production from arachidonic acid using human... 14640550
Homo sapiens IC50 = 8.9 nM 8.05 Tested for the inhibition of 20-HETE production from arachidonic acid (AA) by hu... 11714595
Unchecked IC50 = 8.9 nM 8.05 Inhibition of 20-HETE synthesis in human renal microsomes 14698153
Cytochrome P450 4F11 IC50 = 11.9 nM 7.92 Inhibition of human recombinant CYP4F11 using Luciferin ME EGE as substrate incu... 36414390
Unchecked IC50 = 35.2 nM 7.45 Inhibitory activity against 20-Hydroxy-5,8,11,14-eicosatetraenoic acid synthase ... 15454216
Cytochrome P450 3A4 IC50 = 100.0 nM 7.0 Inhibition of CYP3A4 in human kidney microsomes assessed as inhibition of 20-HET... 35576701
Cytochrome P450 2C9 IC50 = 100.0 nM 7.0 Inhibition of CYP2C9 in human kidney microsomes assessed as inhibition of 20-HET... 35576701
Cytochrome P450 2D6 IC50 = 100.0 nM 7.0 Inhibition of CYP2D6 in human kidney microsomes assessed as inhibition of 20-HET... 35576701
Cytochrome P450 4F12 IC50 = 155.3 nM 6.81 Inhibition of human recombinant CYP4F12 using Luciferin ME EGE as substrate incu... 36414390
Cytochrome P450 2C19 IC50 = 272.0 nM 6.57 Inhibition of cytochrome P450 CYP2C19 14640550
Cytochrome P450 1A2 IC50 = 461.0 nM 6.34 Concentration required to inhibit cytochrome P450 1A2. 14640550
Cytochrome P450 4Z1 IC50 = 600.9 nM 6.22 Inhibition of CYP4Z1 in human HEK293T cells using Luciferin-BE as substrate incu... 36414390
Prostaglandin G/H synthase 2 IC50 = 2300.0 nM 5.64 Tested for inhibitory activity against Prostaglandin G/H synthase 11714595
Unchecked IC50 = 2800.0 nM 5.55 Tested for inhibition of the formation of Epoxyeicosatrienoic acid (EET) 11714595
Cytochrome P450 2C9 IC50 = 3300.0 nM 5.48 Inhibition of recombinant human Cytochrome P450 2C9 11714595
Cytochrome P450 2C9 IC50 = 4170.0 nM 5.38 Concentration required to inhibit cytochrome P450 2C9. 14640550
Cytochrome P450 2C9 IC50 = 6318.2 nM 5.2 Inhibition of human recombinant CYP2C9 using Luciferin CEE as substrate incubate... 36414390
Cytochrome P450 3A4 IC50 = 65400.0 nM 4.18 Concentration required to inhibit cytochrome P450 3A4. 14640550
Cytochrome P450 3A4 IC50 = 71000.0 nM 4.15 Inhibition of recombinant human Cytochrome P450 3A4 11714595
Cytochrome P450 2D6 IC50 = 83900.0 nM 4.08 Inhibition of recombinant human Cytochrome P450 2D6 11714595

Literature References

PubMed DOI Target Context # Activities
36414390 10.1021/acs.jmedchem.2c01320 Cytochrome P450 4Z1 3
11714595 10.1016/s0960-894x(01)00614-x Prostaglandin G/H synthase 2 1
36414390 10.1021/acs.jmedchem.2c01320 Cytochrome P450 4F11 1
36414390 10.1021/acs.jmedchem.2c01320 Cytochrome P450 2C9 1
36414390 10.1021/acs.jmedchem.2c01320 Cytochrome P450 2D6 1
35576701 10.1016/j.ejmech.2022.114332 Cytochrome P450 2D6 1
35576701 10.1016/j.ejmech.2022.114332 Cytochrome P450 2C9 1
35576701 10.1016/j.ejmech.2022.114332 Cytochrome P450 3A4 1
15454216 10.1016/j.bmcl.2004.08.025 Unchecked 1
14698153 10.1016/j.bmcl.2003.11.005 Unchecked 1
11714595 10.1016/s0960-894x(01)00614-x Unchecked 1
14640550 10.1021/jm020557k Unchecked 1
11714595 10.1016/s0960-894x(01)00614-x Cytochrome P450 3A4 1
11714595 10.1016/s0960-894x(01)00614-x Cytochrome P450 2D6 1
11714595 10.1016/s0960-894x(01)00614-x Cytochrome P450 2C9 1
11714595 10.1016/s0960-894x(01)00614-x Homo sapiens 1
14640550 10.1021/jm020557k Cytochrome P450 3A4 1
14640550 10.1021/jm020557k Cytochrome P450 2D6 1
14640550 10.1021/jm020557k Cytochrome P450 2C19 1
14640550 10.1021/jm020557k Cytochrome P450 2C9 1

Data from ChEMBL 36 via Core Engine