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Compound Detail

CHEMBL5570488

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N[C@@H](CCN(Cc1ccccc1OCC#Cc1ccc(Cl)cc1)Cc1ccccc1OCC#Cc1ccc(Cl)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5570488
Phase Preclinical
Structure Type MOL
InChI Key LDKJQYZWHJHAOU-XIFFEERXSA-N
3
Targets
8
Activities
1
Assay Types
9
PK Parameters
9
Publications
0
Known Names

Molecular Properties

627.6
MW (Da)
6.66
ALogP
5
HBA
2
HBD
85.0
PSA (Ų)
0.17
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H32Cl2N2O4
MW 627.57
Aromatic Rings 4
Heavy Atoms 44
NP-Likeness -0.52

Activity Summary

IC50 8 meas. best 5.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutral amino acid transporter B(0)
CHEMBL3562162
 IC50 5.46 5.355 3500.0 2
NSCLC
CHEMBL612554
 IC50 5.29 5.084 5090.0 5
A549
CHEMBL392
 IC50 4.99 4.99 10350.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2674.98 ng.hr.mL-1 Rattus norvegicus
AUC 2824.42 ng.hr.mL-1 Rattus norvegicus
CL 37.48 mL.min-1.g-1 Rattus norvegicus
Cmax 0.3231 ug.mL-1 Rattus norvegicus
F 77.04 % Rattus norvegicus
MRT 13.69 hr Rattus norvegicus
T1/2 0.6188 hr Rattus norvegicus
T1/2 9.41 hr Rattus norvegicus
Tmax 1.17 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutral amino acid transporter B(0) IC50 = 3500.0 nM 5.46 Inhibition of ASCT2 in HEK293 cells assessed as reduction in glutamine uptake pr... 38217503
NSCLC IC50 = 5090.0 nM 5.29 Antiproliferative activity against human NSCLC cells cultured as 2566 organoids ... 38217503
NSCLC IC50 = 5210.0 nM 5.28 Antiproliferative activity against human NSCLC cells cultured as 2862 organoids ... 38217503
Neutral amino acid transporter B(0) IC50 = 5600.0 nM 5.25 Inhibition of ASCT2 in human A549 cells assessed as reduction in glutamine uptak... 38217503
NSCLC IC50 = 7340.0 nM 5.13 Antiproliferative activity against human NSCLC cells cultured as 2422 organoids ... 38217503
NSCLC IC50 = 8450.0 nM 5.07 Antiproliferative activity against human NSCLC cells cultured as H1975 organoids... 38217503
A549 IC50 = 10350.0 nM 4.99 Antiproliferative activity against human A549 cells assessed as reduction in cel... 38217503
NSCLC IC50 = 22430.0 nM 4.65 Antiproliferative activity against human NSCLC cells cultured as HCC827 organoid... 38217503

Literature References

PubMed DOI Target Context # Activities
38217503 10.1021/acs.jmedchem.3c01093 A549 23
38217503 10.1021/acs.jmedchem.3c01093 ADMET 17
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 Sodium-coupled neutral amino acid symporter 1 2
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 2 1

Data from ChEMBL 36 via Core Engine