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Compound Detail

CHEMBL117076

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Cc1n[nH]c(/C(C#N)=C/c2ccc([N+](=O)[O-])o2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL117076
Phase Preclinical
Structure Type MOL
InChI Key MQQTWTDDLQMCBL-QPJJXVBHSA-N
12
Targets
12
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

245.2
MW (Da)
1.68
ALogP
6
HBA
1
HBD
121.6
PSA (Ų)
0.50
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 C10H7N5O3
MW 245.20
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -2.10

Activity Summary

IC50 12 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SISO
CHEMBL613527
 IC50 6.57 6.57 270.0 1
LCLC-103H cell line
CHEMBL614066
 IC50 6.46 6.46 350.0 1
5637
CHEMBL612565
 IC50 6.27 6.27 540.0 1
KYSE-70 cell line
CHEMBL614012
 IC50 6.18 6.18 660.0 1
TERT-RPE1
CHEMBL615013
 IC50 6.16 6.16 690.0 1
KYSE-520 cell line
CHEMBL612701
 IC50 6.07 6.07 860.0 1
YAPC
CHEMBL612815
 IC50 6.07 6.07 850.0 1
KYSE-150 cell line
CHEMBL613998
 IC50 6.05 6.05 900.0 1
DAN-G
CHEMBL614033
 IC50 6.0 6.0 1000.0 1
RT-112
CHEMBL614145
 IC50 6.0 6.0 1000.0 1
MCF7
CHEMBL387
 IC50 5.83 5.83 1470.0 1
RT-4
CHEMBL614884
 IC50 5.83 5.83 1480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SISO IC50 = 270.0 nM 6.57 Growth inhibition against human SISO cell lines 15189040
LCLC-103H cell line IC50 = 350.0 nM 6.46 Growth inhibition against human LCLC-103H cell lines 15189040
5637 IC50 = 540.0 nM 6.27 Growth inhibition against human 5637 cell lines 15189040
KYSE-70 cell line IC50 = 660.0 nM 6.18 Growth inhibition against human KYSE-70 cell lines 15189040
TERT-RPE1 IC50 = 690.0 nM 6.16 Compound was tested for growth inhibition against human h-TERTRPE1 cell lines 15189040
KYSE-520 cell line IC50 = 860.0 nM 6.07 Growth inhibition against human KYSE-520 cell lines 15189040
YAPC IC50 = 850.0 nM 6.07 Compound was tested for growth inhibition against human YAPC cell lines 15189040
KYSE-150 cell line IC50 = 900.0 nM 6.05 Growth inhibition against human KYSE-150 cell lines 15189040
RT-112 IC50 = 1000.0 nM 6.0 Growth inhibition against human RT-112 cell lines 15189040
DAN-G IC50 = 1000.0 nM 6.0 Growth inhibition against human DAN-G cell lines 15189040
RT-4 IC50 = 1480.0 nM 5.83 Growth inhibition against human RT-4 cell lines 15189040
MCF7 IC50 = 1470.0 nM 5.83 Growth inhibition against human MCF-7 cell lines 15189040

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