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Compound Detail

CHEMBL307480

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O=C1c2cc(Cl)ccc2-n2c1nc1ccccc1c2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL307480
Phase Preclinical
Structure Type MOL
InChI Key WUCIHZUJKXUKMW-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

282.7
MW (Da)
2.58
ALogP
4
HBA
0
HBD
52.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H7ClN2O2
MW 282.69
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.31

Activity Summary

IC50 8 meas. best 5.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 5.53 5.53 2950.0 1
K562
CHEMBL385
 IC50 5.43 5.43 3670.0 1
Hep 3B2
CHEMBL4296437
 IC50 5.43 5.43 3700.0 1
A549
CHEMBL392
 IC50 5.38 5.01 4210.0 2
PC-3
CHEMBL390
 IC50 5.07 5.07 8480.0 1
Apoptotic protease-activating factor 1
CHEMBL1795093
 IC50 4.22 4.22 60300.0 1
Unchecked
CHEMBL612545
 IC50 4.05 4.05 89600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 2950.0 nM 5.53 Antiproliferative activity against human HepG2 cells incubated by 48 hrs by MTT ... 38665827
Hep 3B2 IC50 = 3700.0 nM 5.43 Antiproliferative activity against human Hep3B cells measured after 48 hrs by MT... 38665827
K562 IC50 = 3670.0 nM 5.43 Antiproliferative activity against human K562 cells incubated by 48 hrs by MTT a... 38665827
A549 IC50 = 4210.0 nM 5.38 Antiproliferative activity against human A549 cells incubated by 48 hrs by MTT a... 38665827
PC-3 IC50 = 8480.0 nM 5.07 Antiproliferative activity against human PC-3 cells incubated by 48 hrs by MTT a... 38665827
A549 IC50 = 22640.0 nM 4.64 Antiproliferative activity against human A549 cells 38665827
Apoptotic protease-activating factor 1 IC50 = 60300.0 nM 4.22 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Apaf-1 in a Fluor... -
Unchecked IC50 = 89600.0 nM 4.05 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Apaf-1 using a LZ... -

Literature References

PubMed DOI Target Context # Activities
23360475 10.1021/np3007167 Mycobacterium tuberculosis 4
23360475 10.1021/np3007167 No relevant target 4
38665827 10.1039/d3md00698k A549 2
23360475 10.1021/np3007167 Caco-2 2
18824607 10.1128/aac.00903-08 ADMET 2
12161121 10.1016/s0960-894x(02)00431-6 SK-OV-3 1
12161121 10.1016/s0960-894x(02)00431-6 DU-145 1
12161121 10.1016/s0960-894x(02)00431-6 A498 1
18824607 10.1128/aac.00903-08 Toxoplasma gondii 1
12161121 10.1016/s0960-894x(02)00431-6 M14 1
12161121 10.1016/s0960-894x(02)00431-6 NCI-H522 1
12161121 10.1016/s0960-894x(02)00431-6 SW-620 1
23360475 10.1021/np3007167 Cytochrome P450 3A4 1
23360475 10.1021/np3007167 Cytochrome P450 2C19 1
23360475 10.1021/np3007167 Cytochrome P450 2C9 1
23360475 10.1021/np3007167 Vero 1
23360475 10.1021/np3007167 Liver microsomes 1
23360475 10.1021/np3007167 Plasma 1
12161121 10.1016/s0960-894x(02)00431-6 U-251 1
38665827 10.1039/d3md00698k A498 1

Data from ChEMBL 36 via Core Engine