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Compound Detail

CHEMBL1204346

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Cl.N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1204346
Phase Preclinical
Structure Type MOL
InChI Key PKGUOXDXRLGZBN-KUAPJGQRSA-N
Parent Compound CHEMBL337450
Active Moiety CHEMBL337450
14
Targets
16
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

252.2
MW (Da)
-1.78
ALogP
8
HBA
3
HBD
134.4
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H13ClN4O4
MW 288.69
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 1.09

Activity Summary

IC50 16 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 6.28 6.28 530.0 1
HT-1080
CHEMBL614580
 IC50 6.28 6.28 530.0 1
A-375
CHEMBL613859
 IC50 5.85 5.85 1400.0 1
COLO 320
CHEMBL614257
 IC50 5.85 5.85 1400.0 1
MCF7
CHEMBL387
 IC50 5.76 5.76 1750.0 1
ADMET
CHEMBL612558
 IC50 5.28 5.28 5200.0 1
ST-KM-1
CHEMBL613972
 IC50 5.01 5.01 9710.0 1
PC-9
CHEMBL614102
 IC50 4.82 4.82 15300.0 1
PC-8
CHEMBL614101
 IC50 4.8 4.8 15900.0 1
MKN-45
CHEMBL614354
 IC50 4.8 4.8 15900.0 1
OST
CHEMBL614210
 IC50 4.65 4.65 22200.0 1
HOS-TE85
CHEMBL614038
 IC50 4.63 4.63 23600.0 1
KATO III stomach cancer cell line
CHEMBL612700
 IC50 4.25 4.25 55600.0 1
PC-13
CHEMBL614100
 IC50 4.06 4.06 86800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 530.0 nM 6.28 Tested in vitro inhibitory activity against murine leukemia L1210 8277499
HT-1080 IC50 = 530.0 nM 6.28 Tested in vitro against HT1080 cell line human fibrosarcoma 8277499
COLO 320 IC50 = 1400.0 nM 5.85 Tested in vitro against colo-320 human colon adenocarcinoma 8277499
A-375 IC50 = 1400.0 nM 5.85 Tested in vitro against A-375 cell line human melanoma 8277499
MCF7 IC50 = 1750.0 nM 5.76 Tested in vitro against MCF-7 human breast adenocarcinoma 8277499
ADMET IC50 = 5200.0 nM 5.28 Tested in vitro inhibitory activity against human oral epidermoid carcinoma KB c... 8277499
ST-KM-1 IC50 = 9710.0 nM 5.01 Tested in vitro against ST-KM human stomach adenocarcinoma 8277499
PC-9 IC50 = 15300.0 nM 4.82 Tested in vitro against PC-9 human lung adenocarcinoma 8277499
PC-8 IC50 = 15900.0 nM 4.8 Tested in vitro against PC-8 human lung adenocarcinoma 8277499
MKN-45 IC50 = 15900.0 nM 4.8 Tested in vitro against MKN-45 human stomach adenocarcinoma 8277499
OST IC50 = 22200.0 nM 4.65 Tested in vitro against OST human osteosarcoma 8277499
HOS-TE85 IC50 = 23600.0 nM 4.63 Tested in vitro against MNNG/HOS cell line human osteosarcoma 8277499
KATO III stomach cancer cell line IC50 = 55600.0 nM 4.25 Tested in vitro against KATO-III human stomach adenocarcinoma 8277499
PC-13 IC50 = 86800.0 nM 4.06 Tested in vitro against PC-13 human lung large cell carcinoma 8277499

Literature References

PubMed DOI Target Context # Activities
8277499 10.1021/jm00078a006 Mus musculus 16
8277499 10.1021/jm00078a006 KKLS 1
8277499 10.1021/jm00078a006 A-375 1
8277499 10.1021/jm00078a006 HT-1080 1
8277499 10.1021/jm00078a006 HOS-TE85 1
8277499 10.1021/jm00078a006 OST 1
8277499 10.1021/jm00078a006 MCF7 1
8277499 10.1021/jm00078a006 COLO 320 1
8277499 10.1021/jm00078a006 SW48 1
8277499 10.1021/jm00078a006 L1210 1
8277499 10.1021/jm00078a006 KATO III stomach cancer cell line 1
8277499 10.1021/jm00078a006 MKN-45 1
8277499 10.1021/jm00078a006 ST-KM-1 1
8277499 10.1021/jm00078a006 QG-95 1
8277499 10.1021/jm00078a006 PC-13 1
8277499 10.1021/jm00078a006 PC-9 1
8277499 10.1021/jm00078a006 PC-8 1
8277499 10.1021/jm00078a006 ADMET 1

Data from ChEMBL 36 via Core Engine