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Compound Detail

CHEMBL65716

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O=C1c2ccccc2C(=O)c2c1c(O)c(O)c1ncccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL65716
Phase Preclinical
Structure Type MOL
InChI Key JROURLWMOZCGJV-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

291.3
MW (Da)
2.42
ALogP
5
HBA
2
HBD
87.5
PSA (Ų)
0.49
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 C17H9NO4
MW 291.26
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness 0.41

Activity Summary

IC50 8 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 5.52 5.52 3000.0 1
P388
CHEMBL389
 IC50 5.48 5.32 3300.0 2
Melanoma cell line
CHEMBL613892
 IC50 5.39 5.39 4100.0 1
K562
CHEMBL385
 IC50 5.14 5.14 7200.0 1
L1210
CHEMBL386
 IC50 5.14 5.14 7200.0 1
MKN-1
CHEMBL614352
 IC50 4.85 4.85 14000.0 1
T-24
CHEMBL614774
 IC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 3000.0 nM 5.52 Growth inhibitory concentration of compound was measured against human nasophary... 10698436
P388 IC50 = 3300.0 nM 5.48 Growth inhibitory concentration of compound was measured against DOX resistant P... 10698436
Melanoma cell line IC50 = 4100.0 nM 5.39 Growth inhibitory concentration of compound was measured against human melanoma ... 10698436
P388 IC50 = 6900.0 nM 5.16 Growth inhibitory concentration of compound was measured against murine leukemia... 10698436
K562 IC50 = 7200.0 nM 5.14 Growth inhibitory concentration of compound was measured against human leukemia ... 10698436
L1210 IC50 = 7200.0 nM 5.14 Growth inhibitory concentration of compound was measured against murine leukemia... 10698436
MKN-1 IC50 = 14000.0 nM 4.85 Growth inhibitory concentration of compound was measured against human gastric a... 10698436
T-24 IC50 = 14000.0 nM 4.85 Growth inhibitory concentration of compound was measured against human bladder c... 10698436

Literature References

PubMed DOI Target Context # Activities
10698436 10.1016/s0960-894x(99)00655-1 P388 2
10698436 10.1016/s0960-894x(99)00655-1 MKN-1 1
10698436 10.1016/s0960-894x(99)00655-1 PC-14 1
10698436 10.1016/s0960-894x(99)00655-1 T-24 1
10698436 10.1016/s0960-894x(99)00655-1 KB 1
10698436 10.1016/s0960-894x(99)00655-1 Melanoma cell line 1
10698436 10.1016/s0960-894x(99)00655-1 K562 1
10698436 10.1016/s0960-894x(99)00655-1 L1210 1
12873507 10.1016/s0960-894x(03)00535-3 Unchecked 1

Data from ChEMBL 36 via Core Engine