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Compound Detail

CHEMBL312248

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COc1ccc2c(=O)n3c(nc2c1)-c1[nH]c2ccccc2c1CC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL312248
Phase Preclinical
Structure Type MOL
InChI Key JDYVBLKLNUFKBD-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

317.4
MW (Da)
3.11
ALogP
4
HBA
1
HBD
59.9
PSA (Ų)
0.59
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H15N3O2
MW 317.35
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.08

Activity Summary

IC50 8 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 8.7 8.33 2.0 2
Cytochrome P450 1A2
CHEMBL3356
 IC50 7.12 7.12 76.0 1
Cytochrome P450 1B1
CHEMBL4878
 IC50 6.77 6.77 170.0 1
Cytochrome P450 1A1
CHEMBL2231
 IC50 6.07 6.07 850.0 1
PC-3
CHEMBL390
 IC50 4.71 4.71 19400.0 1
Neutrophil
CHEMBL613710
 IC50 4.56 4.56 27400.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.31 4.31 48800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 2.0 nM 8.7 Ratio for inhibition of Cytochrome P450 1B1 to that of Cytochrome P450 1A2 12852960
ADMET IC50 = 11.0 nM 7.96 Ratio for inhibition of Cytochrome P450 1A1 to that of Cytochrome P450 1A2 12852960
Cytochrome P450 1A2 IC50 = 76.0 nM 7.12 Inhibition of Cytochrome P450 1A2 enzyme in bacterial membrane expressing human ... 12852960
Cytochrome P450 1B1 IC50 = 170.0 nM 6.77 Inhibition of Cytochrome P450 1B1 enzyme in bacterial membrane expressing human ... 12852960
Cytochrome P450 1A1 IC50 = 850.0 nM 6.07 Inhibition of Cytochrome P450 1A1 enzyme in bacterial membrane expressing human ... 12852960
PC-3 IC50 = 19400.0 nM 4.71 Cytotoxicity against human PC-3 cells assessed as inhibition of cell growth 36375335
Neutrophil IC50 = 27400.0 nM 4.56 Immunomodulatory activity in polymorphoneutrophils assessed as inhibition of lum... 18950230
NON-PROTEIN TARGET IC50 = 48800.0 nM 4.31 Immunomodulatory activity in whole blood assessed as inhibition of luminol-induc... 18950230

Literature References

PubMed DOI Target Context # Activities
18950230 10.1021/np800276f Neutrophil 3
12852960 10.1016/s0960-894x(03)00469-4 ADMET 2
12852960 10.1016/s0960-894x(03)00469-4 Cytochrome P450 1A1 1
12852960 10.1016/s0960-894x(03)00469-4 Cytochrome P450 1A2 1
12852960 10.1016/s0960-894x(03)00469-4 Cytochrome P450 1B1 1
18950230 10.1021/np800276f NON-PROTEIN TARGET 1
18950230 10.1021/np800276f A549 1
22342628 10.1016/j.bmcl.2012.01.106 HL-60 1
22342628 10.1016/j.bmcl.2012.01.106 SMMC-7721 1
22342628 10.1016/j.bmcl.2012.01.106 A549 1
22342628 10.1016/j.bmcl.2012.01.106 MCF7 1
22342628 10.1016/j.bmcl.2012.01.106 SW480 1
36375335 10.1016/j.ejmech.2022.114915 PC-3 1

Data from ChEMBL 36 via Core Engine