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Compound Detail

CHEMBL4746255

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O=C(Nc1ncc([N+](=O)[O-])s1)c1ccc(C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4746255
Phase Preclinical
Structure Type MOL
InChI Key HKCGJKNZQDBZFT-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
10
PK Parameters
10
Publications
0
Known Names

Molecular Properties

317.2
MW (Da)
3.32
ALogP
5
HBA
1
HBD
85.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H6F3N3O3S
MW 317.25
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -2.27

Activity Summary

IC50 8 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Signal transducer and activator of transcription 3
CHEMBL4026
 IC50 6.16 6.16 700.0 1
HL-60
CHEMBL383
 IC50 5.92 5.92 1200.0 1
HeLa
CHEMBL399
 IC50 5.75 5.66 1800.0 2
Caco-2
CHEMBL614058
 IC50 5.75 5.75 1800.0 1
Unchecked
CHEMBL612545
 IC50 5.64 5.595 2300.0 2
A549
CHEMBL392
 IC50 5.52 5.52 3000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 390700.0 ng.hr.mL-1 Rattus norvegicus
AUC 89400.0 ng.hr.mL-1 Rattus norvegicus
Cmax 65248.23 nM Rattus norvegicus
Cmax 88573.68 nM Rattus norvegicus
F 87.4 % Rattus norvegicus
T1/2 1.9 hr Rattus norvegicus
T1/2 0.06 hr Rattus norvegicus
T1/2 11.1 hr Rattus norvegicus
T1/2 2.0 hr Rattus norvegicus
Tmax 4.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Signal transducer and activator of transcription 3 IC50 = 700.0 nM 6.16 Inhibition of IL-6 induced STAT3 transcriptional activity in human HEK-Blue IL-6... 34055214
HL-60 IC50 = 1200.0 nM 5.92 Antiproliferative activity against human HL60 cells assessed as cell growth inhi... 34055214
HeLa IC50 = 1800.0 nM 5.75 Antiproliferative activity against human HeLa cells assessed as cell growth inhi... 34055214
Caco-2 IC50 = 1800.0 nM 5.75 Antiproliferative activity against human Caco-2 cells assessed as cell growth in... 34055214
Unchecked IC50 = 2300.0 nM 5.64 Antiproliferative activity against human U87MG cells assessed as cell growth inh... 34055214
HeLa IC50 = 2700.0 nM 5.57 Cytotoxicity against human HeLa cells assessed as inhibition of cell viability m... 34055214
Unchecked IC50 = 2800.0 nM 5.55 Antiproliferative activity against human A375 cells assessed as cell growth inhi... 34055214
A549 IC50 = 3000.0 nM 5.52 Antiproliferative activity against human A549 cells assessed as cell growth inhi... 34055214

Literature References

PubMed DOI Target Context # Activities
34055214 10.1021/acsmedchemlett.0c00544 ADMET 14
34055214 10.1021/acsmedchemlett.0c00544 Signal transducer and activator of transcription 3 11
34055214 10.1021/acsmedchemlett.0c00544 Unchecked 5
34055214 10.1021/acsmedchemlett.0c00544 HeLa 3
34055214 10.1021/acsmedchemlett.0c00544 HEK-293T 2
34055214 10.1021/acsmedchemlett.0c00544 Caco-2 1
34055214 10.1021/acsmedchemlett.0c00544 A549 1
34055214 10.1021/acsmedchemlett.0c00544 HL-60 1
34055214 10.1021/acsmedchemlett.0c00544 PC-3 1
34055214 10.1021/acsmedchemlett.0c00544 HT-29 1

Data from ChEMBL 36 via Core Engine