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Compound Detail

CHEMBL5572948

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CC(C)(C)c1ccc(OCC#Cc2ccccc2)c(CN(CC[C@H](N)C(=O)O)Cc2cc(C(C)(C)C)ccc2OCC#Cc2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5572948
Phase Preclinical
Structure Type MOL
InChI Key XBGKZFCZOZXKQR-KDXMTYKHSA-N
3
Targets
8
Activities
1
Assay Types
9
PK Parameters
9
Publications
0
Known Names

Molecular Properties

670.9
MW (Da)
7.95
ALogP
5
HBA
2
HBD
85.0
PSA (Ų)
0.15
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H50N2O4
MW 670.89
Aromatic Rings 4
Heavy Atoms 50
NP-Likeness -0.44

Activity Summary

IC50 8 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NSCLC
CHEMBL612554
 IC50 6.92 5.828 120.0 5
Neutral amino acid transporter B(0)
CHEMBL3562162
 IC50 5.29 5.005 5140.0 2
A549
CHEMBL392
 IC50 5.23 5.23 5830.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 13804.1 ng.hr.mL-1 Rattus norvegicus
AUC 14544.59 ng.hr.mL-1 Rattus norvegicus
CL 8.27 mL.min-1.g-1 Rattus norvegicus
Cmax 0.8743 ug.mL-1 Rattus norvegicus
F 396.73 % Rattus norvegicus
MRT 20.73 hr Rattus norvegicus
T1/2 2.775 hr Rattus norvegicus
T1/2 19.41 hr Rattus norvegicus
Tmax 5.33 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NSCLC IC50 = 120.0 nM 6.92 Antiproliferative activity against human NSCLC cells cultured as 2422 organoids ... 38217503
NSCLC IC50 = 1090.0 nM 5.96 Antiproliferative activity against human NSCLC cells cultured as H1975 organoids... 38217503
NSCLC IC50 = 2360.0 nM 5.63 Antiproliferative activity against human NSCLC cells cultured as HCC827 organoid... 38217503
NSCLC IC50 = 2850.0 nM 5.54 Antiproliferative activity against human NSCLC cells cultured as 2862 organoids ... 38217503
Neutral amino acid transporter B(0) IC50 = 5140.0 nM 5.29 Inhibition of ASCT2 in HEK293 cells assessed as reduction in glutamine uptake pr... 38217503
A549 IC50 = 5830.0 nM 5.23 Antiproliferative activity against human A549 cells assessed as reduction in cel... 38217503
NSCLC IC50 = 8080.0 nM 5.09 Antiproliferative activity against human NSCLC cells cultured as 2566 organoids ... 38217503
Neutral amino acid transporter B(0) IC50 = 19200.0 nM 4.72 Inhibition of ASCT2 in human A549 cells assessed as reduction in glutamine uptak... 38217503

Literature References

PubMed DOI Target Context # Activities
38217503 10.1021/acs.jmedchem.3c01093 ADMET 17
38217503 10.1021/acs.jmedchem.3c01093 A549 15
38217503 10.1021/acs.jmedchem.3c01093 Unchecked 8
38217503 10.1021/acs.jmedchem.3c01093 NSCLC 5
38217503 10.1021/acs.jmedchem.3c01093 Neutral amino acid transporter B(0) 4
38217503 10.1021/acs.jmedchem.3c01093 Cell membrane 3
38217503 10.1021/acs.jmedchem.3c01093 Large neutral amino acids transporter small subunit 1 2
38217503 10.1021/acs.jmedchem.3c01093 Sodium-coupled neutral amino acid symporter 1 1
38217503 10.1021/acs.jmedchem.3c01093 Sodium-coupled neutral amino acid symporter 2 1

Data from ChEMBL 36 via Core Engine