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Compound Detail

CHEMBL122557

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O=C1c2c(O)ccnc2-c2nccc3c2c1nc1ccccc13
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL122557
Phase Preclinical
Structure Type MOL
InChI Key MCTCVKDGNCPADW-UHFFFAOYSA-N
12
Targets
12
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

299.3
MW (Da)
3.10
ALogP
5
HBA
1
HBD
76.0
PSA (Ų)
0.44
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 C18H9N3O2
MW 299.29
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness 0.92

Activity Summary

IC50 12 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-427
CHEMBL614515
 IC50 6.0 6.0 1000.0 1
MCF7
CHEMBL387
 IC50 5.7 5.7 2000.0 1
T47D
CHEMBL614361
 IC50 5.52 5.52 3000.0 1
HCT-15
CHEMBL612263
 IC50 5.4 5.4 4000.0 1
U-87 MG
CHEMBL614247
 IC50 5.4 5.4 4000.0 1
T-24
CHEMBL614774
 IC50 5.4 5.4 4000.0 1
PC-3
CHEMBL390
 IC50 5.3 5.3 5000.0 1
A549
CHEMBL392
 IC50 5.3 5.3 5000.0 1
LoVo
CHEMBL614721
 IC50 5.3 5.3 5000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.22 5.22 6000.0 1
J82
CHEMBL614586
 IC50 5.22 5.22 6000.0 1
U373 MG
CHEMBL615024
 IC50 5.22 5.22 6000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-427 IC50 = 1000.0 nM 6.0 In vitro cytotoxicity against human non small-cell-lung cell line A-427. 12166949
MCF7 IC50 = 2000.0 nM 5.7 In vitro cytotoxicity against human breast cell line MCF-7. 12166949
T47D IC50 = 3000.0 nM 5.52 In vitro cytotoxicity against human breast cell line T-47D. 12166949
U-87 MG IC50 = 4000.0 nM 5.4 In vitro cytotoxicity against human glioblastomas cell line U87MG. 12166949
T-24 IC50 = 4000.0 nM 5.4 In vitro cytotoxicity against human bladder cell line T24. 12166949
HCT-15 IC50 = 4000.0 nM 5.4 In vitro cytotoxicity against human colon cell line HCT-15. 12166949
LoVo IC50 = 5000.0 nM 5.3 In vitro cytotoxicity against human colon cell line LoVo. 12166949
A549 IC50 = 5000.0 nM 5.3 In vitro cytotoxicity against human non small-cell-lung cell line A549. 12166949
PC-3 IC50 = 5000.0 nM 5.3 In vitro cytotoxicity against human prostate cell line PC-3. 12166949
U373 MG IC50 = 6000.0 nM 5.22 In vitro cytotoxicity against human glioblastomas cell line U-373MG. 12166949
NON-PROTEIN TARGET IC50 = 6000.0 nM 5.22 In vitro cytotoxicity against human glioblastomas cell line SW1088. 12166949
J82 IC50 = 6000.0 nM 5.22 In vitro cytotoxicity against human bladder cell line J82. 12166949

Literature References

PubMed DOI Target Context # Activities
12166949 10.1021/jm0208774 A549 1
28628823 10.1016/j.ejmech.2017.06.005 Mycobacterium tuberculosis 1
35168150 10.1016/j.ejmech.2022.114173 Mycobacterium tuberculosis 1
22280816 10.1016/j.ejmech.2011.12.029 Mycobacterium tuberculosis 1
20491501 10.1021/np900751k Micrococcus luteus 1
20491501 10.1021/np900751k Escherichia coli 1
12166949 10.1021/jm0208774 Unchecked 1
12166949 10.1021/jm0208774 PC-3 1
12166949 10.1021/jm0208774 A-427 1
12166949 10.1021/jm0208774 U-87 MG 1
12166949 10.1021/jm0208774 T47D 1
12166949 10.1021/jm0208774 MCF7 1
12166949 10.1021/jm0208774 LoVo 1
12166949 10.1021/jm0208774 HCT-15 1
12166949 10.1021/jm0208774 J82 1
12166949 10.1021/jm0208774 T-24 1
12166949 10.1021/jm0208774 NON-PROTEIN TARGET 1
12166949 10.1021/jm0208774 U373 MG 1

Data from ChEMBL 36 via Core Engine