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Compound Detail

CHEMBL348877

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O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CNC/C1=C\c1ccc([N+](=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL348877
Phase Preclinical
Structure Type MOL
InChI Key YUYPWAMLWZVHAE-KAVGSWPWSA-N
8
Targets
19
Activities
1
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
3.14
ALogP
6
HBA
1
HBD
115.4
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15N3O5
MW 365.35
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.44

Activity Summary

IC50 19 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 6.7 6.395 200.0 2
A549
CHEMBL392
 IC50 6.4 6.4 400.0 1
CCRF-CEM
CHEMBL382
 IC50 6.09 5.5967 810.0 3
L1210
CHEMBL386
 IC50 6.09 5.02 810.0 3
Unchecked
CHEMBL612545
 IC50 6.09 6.09 810.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.99 5.325 1030.0 4
PC-3
CHEMBL390
 IC50 5.81 5.81 1540.0 1
SK-OV-3
CHEMBL614925
 IC50 5.6 5.6 2500.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.0 hr Homo sapiens
T1/2 0.375 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 200.0 nM 6.7 Cytotoxicity against murine P388 cells. 11170648
A549 IC50 = 400.0 nM 6.4 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 19046794
P388 IC50 = 810.0 nM 6.09 Antiproliferative activity against mouse P388 cells assessed as cell growth inhi... 32172081
L1210 IC50 = 810.0 nM 6.09 Antiproliferative activity against mouse L1210 cells assessed as cell growth inh... 32172081
Unchecked IC50 = 810.0 nM 6.09 Antiproliferative activity against human Molt 4/C8 cells assessed as cell growth... 32172081
CCRF-CEM IC50 = 810.0 nM 6.09 Antiproliferative activity against human CEM cells assessed as cell growth inhib... 32172081
NON-PROTEIN TARGET IC50 = 1030.0 nM 5.99 Cytotoxicity against human Caov3 cells after 72 hrs by MTT assay 19046794
PC-3 IC50 = 1540.0 nM 5.81 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 19046794
SK-OV-3 IC50 = 2500.0 nM 5.6 Cytotoxicity against human Scov3 cells after 72 hrs by MTT assay 19046794
CCRF-CEM IC50 = 4470.0 nM 5.35 Cytotoxicity against CEM T-lymphocytes. 11170648
CCRF-CEM IC50 = 4470.0 nM 5.35 Cytotoxicity against human CEM cells 19819135
NON-PROTEIN TARGET IC50 = 7150.0 nM 5.15 Cytotoxicity against human U87MG cells after 48 hrs by resazurin assay 25639862
NON-PROTEIN TARGET IC50 = 8280.0 nM 5.08 Cytotoxicity against human Molt 4/C8 cells. 11170648
NON-PROTEIN TARGET IC50 = 8280.0 nM 5.08 Cytotoxicity against human Molt4/C8 cells 19819135
L1210 IC50 = 32090.0 nM 4.49 Cytotoxicity against mouse L1210 cells 19819135
L1210 IC50 = 32900.0 nM 4.48 Cytotoxicity against murine L1210 cells. 11170648

Literature References

PubMed DOI Target Context # Activities
11170648 10.1021/jm0002580 L1210 4
18282710 10.1016/j.bmc.2008.02.009 Mus musculus 4
18282710 10.1016/j.bmc.2008.02.009 Liver 3
24139941 10.1016/j.bmc.2013.09.065 Plasmodium falciparum 3
24139941 10.1016/j.bmc.2013.09.065 MDCK 3
17499885 10.1016/j.ejmech.2007.03.010 ADMET 3
26796064 10.1016/j.bmcl.2016.01.005 ATP-dependent translocase ABCB1 3
18282710 10.1016/j.bmc.2008.02.009 Mycobacterium tuberculosis 2
18513966 10.1016/j.bmcl.2008.05.034 ATP-dependent translocase ABCB1 2
24139941 10.1016/j.bmc.2013.09.065 Plasma 2
18282710 10.1016/j.bmc.2008.02.009 No relevant target 1
11170648 10.1021/jm0002580 P388 1
17499885 10.1016/j.ejmech.2007.03.010 HSC-2 1
17499885 10.1016/j.ejmech.2007.03.010 HSC-4 1
17499885 10.1016/j.ejmech.2007.03.010 HL-60 1
11170648 10.1021/jm0002580 Unchecked 1
19046794 10.1016/j.ejmech.2008.10.019 A549 1
32172081 10.1016/j.ejmech.2020.112177 CCRF-CEM 1
19046794 10.1016/j.ejmech.2008.10.019 SK-OV-3 1
19046794 10.1016/j.ejmech.2008.10.019 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine