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Compound Detail

CHEMBL23216

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NC(=O)c1cc(N(CCI)CCI)c([N+](=O)[O-])cc1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL23216
Phase Preclinical
Structure Type MOL
InChI Key DPJZHIFJBGMBOA-UHFFFAOYSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

534.0
MW (Da)
2.28
ALogP
6
HBA
1
HBD
132.6
PSA (Ų)
0.24
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H12I2N4O5
MW 534.05
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.00

Activity Summary

IC50 11 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
EMT6
CHEMBL614294
 IC50 7.1 5.85 80.0 2
V79
CHEMBL614074
 IC50 6.7 5.83 200.0 2
Modulator of drug activity A
CHEMBL5502
 IC50 6.64 6.64 230.0 1
WiDr
CHEMBL614647
 IC50 6.52 5.67 300.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.37 5.445 430.0 2
CHO-AA8
CHEMBL614555
 IC50 4.47 4.47 34000.0 1
T78-1
CHEMBL613095
 IC50 4.15 4.15 71000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
EMT6 IC50 = 80.0 nM 7.1 Antiproliferative activity against mouse EMT6 NTRpuro cells after 18 hrs 17326614
V79 IC50 = 200.0 nM 6.7 Antiproliferative activity against chinese hamster V79 NTRpuro cells after 18 hr... 17326614
Modulator of drug activity A IC50 = 230.0 nM 6.64 Cytotoxicity in T79-A3 (NR-positive) cell lines 9111301
WiDr IC50 = 300.0 nM 6.52 Antiproliferative activity against human WiDr NTRneo cells after 18 hrs 17326614
NON-PROTEIN TARGET IC50 = 430.0 nM 6.37 Antiproliferative activity against human Skov3 NTRneo cells after 18 hrs 17326614
V79 IC50 = 11000.0 nM 4.96 Antiproliferative activity against chinese hamster wild-type V79 NTR-ve cells af... 17326614
WiDr IC50 = 15000.0 nM 4.82 Antiproliferative activity against human wild type WiDr NTR-ve cells after 18 hr... 17326614
EMT6 IC50 = 25000.0 nM 4.6 Antiproliferative activity against mouse wild type EMT6 NTR-ve cells after 18 hr... 17326614
NON-PROTEIN TARGET IC50 = 30000.0 nM 4.52 Antiproliferative activity against human wild type Skov3 NTR-ve cells after 18 h... 17326614
CHO-AA8 IC50 = 34000.0 nM 4.47 Aerobic cytotoxicity was assessed in a growth inhibition assay using log phase c... 8035424
T78-1 IC50 = 71000.0 nM 4.15 Cytotoxicity in T78-1 (NR-negative) cell lines 9111301

Literature References

PubMed DOI Target Context # Activities
17326614 10.1021/jm061062o V79 6
17326614 10.1021/jm061062o EMT6 4
17326614 10.1021/jm061062o WiDr 4
17326614 10.1021/jm061062o No relevant target 3
8035424 10.1021/jm00040a009 NON-PROTEIN TARGET 2
8035424 10.1021/jm00040a009 UV4 2
9111301 10.1021/jm960794l Modulator of drug activity A 2
17326614 10.1021/jm061062o NON-PROTEIN TARGET 2
8035424 10.1021/jm00040a009 CHO-AA8 1
8035424 10.1021/jm00040a009 No relevant target 1
9111301 10.1021/jm960794l T78-1 1
9111301 10.1021/jm960794l T78-1/T79-A3 1
17326614 10.1021/jm061062o Unchecked 1
17326614 10.1021/jm061062o Mus musculus 1

Data from ChEMBL 36 via Core Engine