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Compound Detail

CHEMBL318896

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C#C[C@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL318896
Phase Preclinical
Structure Type MOL
InChI Key JFIWEPHGRUDAJN-YNCDLQQUSA-N
34
Targets
37
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

267.2
MW (Da)
-2.56
ALogP
8
HBA
4
HBD
130.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C11H13N3O5
MW 267.24
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 1.37

Activity Summary

IC50 37 meas. best 8.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sarcoma-180
CHEMBL614895
 IC50 8.47 8.47 3.4 1
HCT-15
CHEMBL612263
 IC50 8.09 8.09 8.2 1
MKN-28
CHEMBL614353
 IC50 8.06 7.37 8.8 2
PANC-1
CHEMBL614139
 IC50 7.82 7.82 15.0 1
L1210
CHEMBL386
 IC50 7.8 7.8 16.0 2
COLO 320DM
CHEMBL614562
 IC50 7.7 7.7 20.0 1
fLS
CHEMBL614498
 IC50 7.68 7.68 21.0 1
MDA-MB-231
CHEMBL400
 IC50 7.62 7.62 24.0 1
NUGC-4
CHEMBL613519
 IC50 7.62 7.62 24.0 1
A-375
CHEMBL613859
 IC50 7.58 7.58 26.0 1
T-24
CHEMBL614774
 IC50 7.55 7.55 28.0 1
KB
CHEMBL398
 IC50 7.55 7.55 28.0 2
KATO III stomach cancer cell line
CHEMBL612700
 IC50 7.51 7.51 31.0 1
Lu-65
CHEMBL614694
 IC50 7.5 7.5 32.0 1
A-431
CHEMBL614069
 IC50 7.48 7.48 33.0 1
NCI-H417
CHEMBL613517
 IC50 7.37 7.37 43.0 1
QG-56
CHEMBL612268
 IC50 7.35 7.35 45.0 1
ST-KM-1
CHEMBL613972
 IC50 7.33 7.33 47.0 1
MCF7
CHEMBL387
 IC50 7.16 7.16 69.0 1
HT-1080
CHEMBL614580
 IC50 7.14 7.14 73.0 1
PC-8
CHEMBL614101
 IC50 7.05 7.05 90.0 1
PC-9
CHEMBL614102
 IC50 6.96 6.96 110.0 1
NCI-H84
CHEMBL614196
 IC50 6.92 6.92 120.0 1
KK-47 cell line
CHEMBL614674
 IC50 6.92 6.92 120.0 1
QG-90
CHEMBL614242
 IC50 6.89 6.89 130.0 1
STSA-1 cell line
CHEMBL614303
 IC50 6.82 6.82 150.0 1
MG-63
CHEMBL614347
 IC50 6.82 6.82 150.0 1
PC10
CHEMBL614234
 IC50 6.8 6.8 160.0 1
YMB-1-E
CHEMBL614251
 IC50 6.8 6.8 160.0 1
NAKAJIMA
CHEMBL614134
 IC50 6.77 6.77 170.0 1
Unchecked
CHEMBL612545
 IC50 6.68 6.68 210.0 1
SW480
CHEMBL612544
 IC50 6.58 6.58 260.0 1
QG-96
CHEMBL614382
 IC50 6.41 6.41 390.0 1
HOS
CHEMBL614736
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sarcoma-180 IC50 = 3.4 nM 8.47 Cytotoxicity against sarcoma -180 cells was measured by uridine/cytidine kinase(... 9667977
HCT-15 IC50 = 8.2 nM 8.09 In vitro tumor cell growth inhibitory activity against HCT-15 8960561
MKN-28 IC50 = 8.8 nM 8.06 In vitro tumor cell growth inhibitory activity against Human stomach (adenocarci... 8960561
PANC-1 IC50 = 15.0 nM 7.82 In vitro tumor cell growth inhibitory activity against Human pancreas (adenocarc... 8960561
L1210 IC50 = 16.0 nM 7.8 Concentration required to inhibit 50% of murine leukemia L1210 cell growth was m... 9667977
L1210 IC50 = 16.0 nM 7.8 In vitro tumor cell growth inhibitory activity against mouse leukemia L1210 cell... 8960561
COLO 320DM IC50 = 20.0 nM 7.7 In vitro tumor cell growth inhibitory activity against i Human colon (adenocarci... 8960561
fLS IC50 = 21.0 nM 7.68 In vitro tumor cell growth inhibitory activity of Human stomach (adenocarcinoma)... 8960561
NUGC-4 IC50 = 24.0 nM 7.62 In vitro tumor cell growth inhibitory activity of Human stomach (adenocarcinoma)... 8960561
MDA-MB-231 IC50 = 24.0 nM 7.62 In vitro tumor cell growth inhibitory activity against Human breast (adenocarcin... 8960561
A-375 IC50 = 26.0 nM 7.58 In vitro tumor cell growth inhibitory activity against Human melanoma cell lines... 8960561
KB IC50 = 28.0 nM 7.55 Concentration required to inhibit 50% of human epidermoid KB cell growth was mea... 9667977
KB IC50 = 28.0 nM 7.55 In vitro tumor cell growth inhibitory activity against human nasopharyngeal KB c... 8960561
T-24 IC50 = 28.0 nM 7.55 In vitro tumor cell growth inhibitory activity against Human bladder carcinoma c... 8960561
KATO III stomach cancer cell line IC50 = 31.0 nM 7.51 In vitro tumor cell growth inhibitory activity of Human stomach (adenocarcinoma)... 8960561
Lu-65 IC50 = 32.0 nM 7.5 In vitro tumor cell growth inhibitory activity against Human lung large-cell car... 8960561
A-431 IC50 = 33.0 nM 7.48 In vitro tumor cell growth inhibitory activity against Human leiomyosarcoma A431... 8960561
NCI-H417 IC50 = 43.0 nM 7.37 In vitro tumor cell growth inhibitory activity against Human lung small-cell car... 8960561
QG-56 IC50 = 45.0 nM 7.35 In vitro tumor cell growth inhibitory activity against Human lung squamous-cell ... 8960561
ST-KM-1 IC50 = 47.0 nM 7.33 In vitro tumor cell growth inhibitory activity against Human stomach (adenocarci... 8960561

Literature References

PubMed DOI Target Context # Activities
8960561 10.1021/jm960537g Mus musculus 12
9667977 10.1021/jm9801814 KB 2
8960561 10.1021/jm960537g PANC-1 2
8960561 10.1021/jm960537g MKN-28 2
9667977 10.1021/jm9801814 L1210 2
9667977 10.1021/jm9801814 Sarcoma-180 2
8960561 10.1021/jm960537g COLO 320DM 1
8960561 10.1021/jm960537g PC10 1
8960561 10.1021/jm960537g PC-9 1
8960561 10.1021/jm960537g PC-8 1
8960561 10.1021/jm960537g SW480 1
8960561 10.1021/jm960537g SW48 1
8960561 10.1021/jm960537g HCT-15 1
8960561 10.1021/jm960537g KB 1
8960561 10.1021/jm960537g NAKAJIMA 1
8960561 10.1021/jm960537g STSA-1 cell line 1
8960561 10.1021/jm960537g fLS 1
8960561 10.1021/jm960537g ST-KM-1 1
8960561 10.1021/jm960537g NUGC-4 1
8960561 10.1021/jm960537g KATO III stomach cancer cell line 1

Data from ChEMBL 36 via Core Engine