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Compound Detail

CHEMBL541654

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Cl.NCCCCNCCCCNCc1ccc(CNCCCCNCCCCN)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL541654
Phase Preclinical
Structure Type MOL
InChI Key FBRHIVGFHTWDTE-UHFFFAOYSA-N
Parent Compound CHEMBL1190840
Active Moiety CHEMBL1190840
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

470.8
MW (Da)
3.24
ALogP
6
HBA
6
HBD
100.2
PSA (Ų)
0.15
QED
1
Ro5 Violations
22
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H51ClN6
MW 507.21
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.11

Activity Summary

IC50 8 meas. best 7.75
Ki 1 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.75 6.89 18.0 3
CHO
CHEMBL613853
 IC50 6.92 6.92 120.0 1
Unchecked
CHEMBL612545
 Ki 6.77 6.77 170.0 1
L1210
CHEMBL386
 IC50 6.6 5.895 250.0 2
ADMET
CHEMBL612558
 IC50 5.9 5.9 1270.0 1
CHO-MG
CHEMBL614558
 IC50 4.28 4.28 52100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 18.0 nM 7.75 Induction of polyamine transport system-mediated compound uptake in human MALME-... 23841465
Unchecked IC50 = 22.0 nM 7.66 Induction of polyamine transport system-mediated compound uptake in CHO cells af... 23841465
CHO IC50 = 120.0 nM 6.92 Cytotoxicity against PAT active CHO cells after 48 hrs 18281932
Unchecked Ki = 170.0 nM 6.77 Inhibition of [3H]spermidine uptake at PAT in mouse L1210 cells 18281932
L1210 IC50 = 250.0 nM 6.6 Cytotoxicity against mouse L1210 cells after 48 hrs 18281932
ADMET IC50 = 1270.0 nM 5.9 Cytotoxicity against human MALME-3 cells after 96 hrs by MTS assay in presence o... 23841465
Unchecked IC50 = 5500.0 nM 5.26 Induction of polyamine transport system-mediated compound uptake in CHO cells af... 23841465
L1210 IC50 = 6420.0 nM 5.19 Cytotoxicity against mouse L1210 cells after 24 hrs in presence of spermidine 18281932
CHO-MG IC50 = 52100.0 nM 4.28 Cytotoxicity against polyamine transport system-deficient CHO-MG cells after 48 ... 23841465

Literature References

PubMed DOI Target Context # Activities
23841465 10.1021/jm400496a ADMET 5
18281932 10.1021/jm070794t L1210 3
23841465 10.1021/jm400496a Unchecked 3
23841465 10.1021/jm400496a Malme-3M 2
23841465 10.1021/jm400496a CHO-MG 2
18281932 10.1021/jm070794t Unchecked 1
18281932 10.1021/jm070794t CHO-MG 1
18281932 10.1021/jm070794t CHO 1
18281932 10.1021/jm070794t ADMET 1
23841465 10.1021/jm400496a ACHN 1
23841465 10.1021/jm400496a MCF7 1
23841465 10.1021/jm400496a HCT-15 1
23841465 10.1021/jm400496a NCI-H460 1
23841465 10.1021/jm400496a K562 1
23841465 10.1021/jm400496a T47D 1
23841465 10.1021/jm400496a SW-620 1

Data from ChEMBL 36 via Core Engine