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Compound Detail

CHEMBL5418784

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Clc1cccc(N2CCN(c3cnnc4c(Cl)cccc34)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5418784
Phase Preclinical
Structure Type MOL
InChI Key DZGXRHIQXADSDH-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
7
PK Parameters
8
Publications
0
Known Names

Molecular Properties

359.3
MW (Da)
4.26
ALogP
4
HBA
0
HBD
32.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16Cl2N4
MW 359.26
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.68

Activity Summary

IC50 3 meas. best 5.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-1080
CHEMBL614580
 IC50 5.81 5.81 1564.0 1
GCT
CHEMBL1075448
 IC50 5.77 5.77 1686.0 1
RD
CHEMBL614144
 IC50 5.51 5.51 3095.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 309.78 ng.hr.mL-1 Mus musculus
AUC 339.21 ng.hr.mL-1 Mus musculus
CL 116.1 mL.min-1.g-1 Mus musculus
Cmax 307.3 nM Mus musculus
T1/2 4.57 hr Mus musculus
T1/2 0.1983 hr Mus musculus
Tmax 0.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-1080 IC50 = 1564.0 nM 5.81 Antiproliferative activity against human HT-1080 cells assessed as inhibition of... 36001933
GCT IC50 = 1686.0 nM 5.77 Antiproliferative activity against human GCT cells assessed as inhibition of cel... 36001933
RD IC50 = 3095.0 nM 5.51 Antiproliferative activity against human RD cells assessed as inhibition of cell... 36001933

Literature References

PubMed DOI Target Context # Activities
36001933 10.1016/j.ejmech.2022.114638 ADMET 15
36001933 10.1016/j.ejmech.2022.114638 Vimentin 6
36001933 10.1016/j.ejmech.2022.114638 HT-1080 1
36001933 10.1016/j.ejmech.2022.114638 RD 1
36001933 10.1016/j.ejmech.2022.114638 GCT 1
36001933 10.1016/j.ejmech.2022.114638 MCF7 1
36001933 10.1016/j.ejmech.2022.114638 Unchecked 1
36001933 10.1016/j.ejmech.2022.114638 No relevant target 1

Data from ChEMBL 36 via Core Engine