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Compound Detail

CHEMBL331583

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N#C/C(=C\c1ccc([N+](=O)[O-])s1)c1n[nH]c(Cc2ccccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL331583
Phase Preclinical
Structure Type MOL
InChI Key FYFPLLFZVJBEJQ-FMIVXFBMSA-N
12
Targets
12
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

337.4
MW (Da)
3.43
ALogP
6
HBA
1
HBD
108.5
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H11N5O2S
MW 337.36
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.94

Activity Summary

IC50 12 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KYSE-520 cell line
CHEMBL612701
 IC50 6.54 6.54 290.0 1
5637
CHEMBL612565
 IC50 6.5 6.5 320.0 1
YAPC
CHEMBL612815
 IC50 6.44 6.44 360.0 1
MCF7
CHEMBL387
 IC50 6.38 6.38 420.0 1
KYSE-70 cell line
CHEMBL614012
 IC50 6.38 6.38 420.0 1
DAN-G
CHEMBL614033
 IC50 6.3 6.3 500.0 1
TERT-RPE1
CHEMBL615013
 IC50 6.29 6.29 510.0 1
KYSE-150 cell line
CHEMBL613998
 IC50 6.28 6.28 530.0 1
RT-4
CHEMBL614884
 IC50 6.23 6.23 590.0 1
RT-112
CHEMBL614145
 IC50 6.19 6.19 650.0 1
SISO
CHEMBL613527
 IC50 6.11 6.11 780.0 1
LCLC-103H cell line
CHEMBL614066
 IC50 6.11 6.11 780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KYSE-520 cell line IC50 = 290.0 nM 6.54 Growth inhibition against human KYSE-520 cell lines 15189040
5637 IC50 = 320.0 nM 6.5 Growth inhibition against human 5637 cell lines 15189040
YAPC IC50 = 360.0 nM 6.44 Compound was tested for growth inhibition against human YAPC cell lines 15189040
KYSE-70 cell line IC50 = 420.0 nM 6.38 Growth inhibition against human KYSE-70 cell lines 15189040
MCF7 IC50 = 420.0 nM 6.38 Growth inhibition against human MCF-7 cell lines 15189040
DAN-G IC50 = 500.0 nM 6.3 Growth inhibition against human DAN-G cell lines 15189040
TERT-RPE1 IC50 = 510.0 nM 6.29 Compound was tested for growth inhibition against human h-TERTRPE1 cell lines 15189040
KYSE-150 cell line IC50 = 530.0 nM 6.28 Growth inhibition against human KYSE-150 cell lines 15189040
RT-4 IC50 = 590.0 nM 6.23 Growth inhibition against human RT-4 cell lines 15189040
RT-112 IC50 = 650.0 nM 6.19 Growth inhibition against human RT-112 cell lines 15189040
LCLC-103H cell line IC50 = 780.0 nM 6.11 Growth inhibition against human LCLC-103H cell lines 15189040
SISO IC50 = 780.0 nM 6.11 Growth inhibition against human SISO 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 DAN-G 1
15189040 10.1021/jm0311036 MCF7 1
15189040 10.1021/jm0311036 TERT-RPE1 1

Data from ChEMBL 36 via Core Engine