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Compound Detail

CHEMBL117966

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N#C/C(=C\c1ccc([N+](=O)[O-])o1)c1nc2ccccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL117966
Phase Preclinical
Structure Type MOL
InChI Key LISLUXJODLGWGJ-VQHVLOKHSA-N
16
Targets
21
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

280.2
MW (Da)
3.13
ALogP
5
HBA
1
HBD
108.8
PSA (Ų)
0.45
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H8N4O3
MW 280.24
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.89

Activity Summary

IC50 16 meas. best 6.39
EC50 5 meas. best 6.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SISO
CHEMBL613527
 IC50 6.39 6.39 410.0 1
KYSE-70 cell line
CHEMBL614012
 IC50 6.35 6.35 450.0 1
5637
CHEMBL612565
 IC50 6.32 6.32 480.0 1
YAPC
CHEMBL612815
 IC50 6.24 6.24 570.0 1
TERT-RPE1
CHEMBL615013
 IC50 6.22 6.22 600.0 1
KYSE-520 cell line
CHEMBL612701
 IC50 6.21 6.21 620.0 1
MCF7
CHEMBL387
 IC50 6.19 6.19 650.0 1
LCLC-103H cell line
CHEMBL614066
 IC50 6.19 6.19 650.0 1
DAN-G
CHEMBL614033
 IC50 6.16 6.16 690.0 1
RT-112
CHEMBL614145
 IC50 6.16 6.16 690.0 1
KYSE-150 cell line
CHEMBL613998
 IC50 6.12 6.12 750.0 1
Unchecked
CHEMBL612545
 EC50 6.01 5.67 985.0 4
RT-4
CHEMBL614884
 IC50 6.0 6.0 990.0 1
BJ
CHEMBL614358
 EC50 5.64 5.64 2267.0 1
DNA damage-inducible transcript 3 protein
CHEMBL2146304
 IC50 5.56 5.56 2740.0 1
Unchecked
CHEMBL612545
 IC50 5.38 5.215 4170.0 2
X-box-binding protein 1
CHEMBL1741176
 IC50 5.32 5.32 4830.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SISO IC50 = 410.0 nM 6.39 Growth inhibition against human SISO cell lines 15189040
KYSE-70 cell line IC50 = 450.0 nM 6.35 Growth inhibition against human KYSE-70 cell lines 15189040
5637 IC50 = 480.0 nM 6.32 Growth inhibition against human 5637 cell lines 15189040
YAPC IC50 = 570.0 nM 6.24 Compound was tested for growth inhibition against human YAPC cell lines 15189040
TERT-RPE1 IC50 = 600.0 nM 6.22 Compound was tested for growth inhibition against human h-TERTRPE1 cell lines 15189040
KYSE-520 cell line IC50 = 620.0 nM 6.21 Growth inhibition against human KYSE-520 cell lines 15189040
MCF7 IC50 = 650.0 nM 6.19 Growth inhibition against human MCF-7 cell lines 15189040
LCLC-103H cell line IC50 = 650.0 nM 6.19 Growth inhibition against human LCLC-103H cell lines 15189040
DAN-G IC50 = 690.0 nM 6.16 Growth inhibition against human DAN-G cell lines 15189040
RT-112 IC50 = 690.0 nM 6.16 Growth inhibition against human RT-112 cell lines 15189040
KYSE-150 cell line IC50 = 750.0 nM 6.12 Growth inhibition against human KYSE-150 cell lines 15189040
Unchecked EC50 = 985.0 nM 6.01 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 1007.0 nM 6.0 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
RT-4 IC50 = 990.0 nM 6.0 Growth inhibition against human RT-4 cell lines 15189040
BJ EC50 = 2267.0 nM 5.64 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
DNA damage-inducible transcript 3 protein IC50 = 2740.0 nM 5.56 PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... -
Unchecked EC50 = 3643.0 nM 5.44 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked IC50 = 4170.0 nM 5.38 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -
X-box-binding protein 1 IC50 = 4830.0 nM 5.32 PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)... -
Unchecked EC50 = 5904.0 nM 5.23 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -

Literature References

PubMed DOI Target Context # Activities
15189040 10.1021/jm0311036 SISO 2
15189040 10.1021/jm0311036 LCLC-103H cell line 2
15189040 10.1021/jm0311036 KYSE-510 1
15189040 10.1021/jm0311036 RT-4 1
15189040 10.1021/jm0311036 RT-112 1
15189040 10.1021/jm0311036 5637 1
15189040 10.1021/jm0311036 KYSE-70 cell line 1
15189040 10.1021/jm0311036 KYSE-150 cell line 1
15189040 10.1021/jm0311036 KYSE-520 cell line 1
15189040 10.1021/jm0311036 YAPC 1
15189040 10.1021/jm0311036 MCF7 1
15189040 10.1021/jm0311036 DAN-G 1
15189040 10.1021/jm0311036 TERT-RPE1 1

Data from ChEMBL 36 via Core Engine