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Compound Detail

CHEMBL3601411

TEGAVIVINT
🧪 Phase II
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🧪 Phase II
C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3c(c2)C(=NO)c2cc(S(=O)(=O)N4C[C@H](C)C[C@H](C)C4)ccc2C3=NO)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3601411
Name TEGAVIVINT
Phase Phase II
Structure Type MOL
InChI Key GAPRVZKWPDRAJA-QOPKLXIQSA-N

Known Names

BC-2059 Tegavivint
8
Targets
14
Activities
1
Assay Types
1
PK Parameters
20
Publications
2
Known Names
4
Indications

Molecular Properties

588.8
MW (Da)
3.79
ALogP
8
HBA
2
HBD
139.9
PSA (Ų)
0.35
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Stem -vin-; -vivint

Extended Properties

Molecular Formula C28H36N4O6S2
MW 588.75
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness -0.63

Indications

Carcinoma, Hepatocellular Carcinoma, Non-Small-Cell Lung Desmoid Tumors Leukemia

Activity Summary

IC50 14 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.85 7.4171 14.2 7
HCT-116
CHEMBL394
 IC50 7.7 7.7 20.2 1
SW480
CHEMBL612544
 IC50 7.63 7.63 23.3 1
HCT-15
CHEMBL612263
 IC50 7.51 7.51 30.6 1
A549
CHEMBL392
 IC50 7.29 7.29 51.7 1
MCF7
CHEMBL387
 IC50 7.09 7.09 80.8 1
Unchecked
CHEMBL612545
 IC50 6.2 6.2 630.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.25 5.25 5620.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 4.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 14.18 nM 7.85 Growth inhibition of human H296R cells after 72 hrs by APH assay 26182238
HCT-116 IC50 = 20.19 nM 7.7 Growth inhibition of human HCT116 cells after 72 hrs by APH assay 26182238
NON-PROTEIN TARGET IC50 = 20.01 nM 7.7 Cytotoxicity against human breast cancer cell aggregates grown on matrigel incub... 26182238
NON-PROTEIN TARGET IC50 = 20.75 nM 7.68 Cytotoxicity against human prostate cancer cells after 72 hrs by MTS assay 26182238
SW480 IC50 = 23.29 nM 7.63 Growth inhibition of human SW480 cells after 72 hrs by APH assay 26182238
NON-PROTEIN TARGET IC50 = 29.92 nM 7.52 Cytotoxicity against human colon cancer cell aggregates grown on matrigel incuba... 26182238
HCT-15 IC50 = 30.57 nM 7.51 Growth inhibition of human HCT15 cells after 72 hrs by APH assay 26182238
NON-PROTEIN TARGET IC50 = 34.2 nM 7.47 Cytotoxicity against human H296R cell aggregates grown on matrigel incubated for... 26182238
NON-PROTEIN TARGET IC50 = 38.06 nM 7.42 Cytotoxicity against human HCT15 cell aggregates grown on matrigel incubated for... 26182238
A549 IC50 = 51.69 nM 7.29 Growth inhibition of human A549 cells after 72 hrs by APH assay 26182238
MCF7 IC50 = 80.78 nM 7.09 Growth inhibition of human MCF7 cells after 72 hrs by APH assay 26182238
NON-PROTEIN TARGET IC50 = 530.5 nM 6.28 Cytotoxicity against human ovarian cancer cell aggregates grown on matrigel incu... 26182238
Unchecked IC50 = 630.0 nM 6.2 Inhibition of Wnt/beta-catenin transcriptional activity in human HT-29 cells ass... 26182238
Cytochrome P450 2C9 IC50 = 5620.0 nM 5.25 Inhibition of CYP2C9 (unknown origin) 26182238

Literature References

PubMed DOI Target Context # Activities
26182238 10.1021/acs.jmedchem.5b00460 Unchecked 10
26182238 10.1021/acs.jmedchem.5b00460 NON-PROTEIN TARGET 9
26182238 10.1021/acs.jmedchem.5b00460 Plasma 3
26182238 10.1021/acs.jmedchem.5b00460 No relevant target 2
26182238 10.1021/acs.jmedchem.5b00460 Cancer cell lines 2
26182238 10.1021/acs.jmedchem.5b00460 Retinoid X receptor 2
26182238 10.1021/acs.jmedchem.5b00460 Retinoic acid receptor 2
26182238 10.1021/acs.jmedchem.5b00460 Thyroid hormone receptor 2
26182238 10.1021/acs.jmedchem.5b00460 SW480 2
26182238 10.1021/acs.jmedchem.5b00460 Signal transducer and activator of transcription 3 2
26182238 10.1021/acs.jmedchem.5b00460 HEK293 1
26182238 10.1021/acs.jmedchem.5b00460 Mus musculus 1
26182238 10.1021/acs.jmedchem.5b00460 HCT-116 1
26182238 10.1021/acs.jmedchem.5b00460 HCT-15 1
26182238 10.1021/acs.jmedchem.5b00460 MCF7 1
26182238 10.1021/acs.jmedchem.5b00460 A549 1
26182238 10.1021/acs.jmedchem.5b00460 ADMET 1
26182238 10.1021/acs.jmedchem.5b00460 Cytochrome P450 2C9 1
26182238 10.1021/acs.jmedchem.5b00460 Voltage-gated inwardly rectifying potassium channel KCNH2 1
26182238 10.1021/acs.jmedchem.5b00460 HT-29 1

Data from ChEMBL 36 via Core Engine