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Compound Detail

CHEMBL558186

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Cl.NCCCCNCCCCNCc1c2ccccc2c(CNCCCCNCCCCN)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL558186
Phase Preclinical
Structure Type MOL
InChI Key DQHUOHYCWVTBHX-UHFFFAOYSA-N
Parent Compound CHEMBL1196777
Active Moiety CHEMBL1196777
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

520.8
MW (Da)
4.39
ALogP
6
HBA
6
HBD
100.2
PSA (Ų)
0.09
QED
2
Ro5 Violations
22
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H53ClN6
MW 557.27
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.07

Activity Summary

IC50 10 meas. best 7.77
Ki 1 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.77 6.9067 17.0 3
CHO
CHEMBL613853
 IC50 7.35 7.35 45.0 1
CHO-MG
CHEMBL614558
 IC50 7.35 6.215 45.0 2
L1210
CHEMBL386
 IC50 6.66 6.01 220.0 3
Unchecked
CHEMBL612545
 Ki 6.41 6.41 390.0 1
ADMET
CHEMBL612558
 IC50 6.16 6.16 690.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 17.0 nM 7.77 Induction of polyamine transport system-mediated compound uptake in human MALME-... 23841465
Unchecked IC50 = 28.0 nM 7.55 Induction of polyamine transport system-mediated compound uptake in CHO cells af... 23841465
CHO IC50 = 45.0 nM 7.35 Cytotoxicity against PAT active CHO cells after 48 hrs 18281932
CHO-MG IC50 = 45.0 nM 7.35 Inhibition of polyamine uptake in CHO-MG cells 19805570
L1210 IC50 = 220.0 nM 6.66 Cytotoxicity against mouse L1210 cells in presence of ODC inhibitor difluorometh... 18281932
Unchecked Ki = 390.0 nM 6.41 Inhibition of [3H]spermidine uptake at PAT in mouse L1210 cells 18281932
ADMET IC50 = 690.0 nM 6.16 Cytotoxicity against human MALME-3 cells after 96 hrs by MTS assay in presence o... 23841465
L1210 IC50 = 780.0 nM 6.11 Cytotoxicity against mouse L1210 cells after 48 hrs 18281932
Unchecked IC50 = 4000.0 nM 5.4 Induction of polyamine transport system-mediated compound uptake in CHO cells af... 23841465
L1210 IC50 = 5520.0 nM 5.26 Cytotoxicity against mouse L1210 cells after 24 hrs in presence of spermidine 18281932
CHO-MG IC50 = 8400.0 nM 5.08 Cytotoxicity against polyamine transport system-deficient CHO-MG cells after 48 ... 23841465

Literature References

PubMed DOI Target Context # Activities
19805570 10.1128/aac.00662-09 Pneumocystis carinii 7
18281932 10.1021/jm070794t FL5.12 5
23841465 10.1021/jm400496a ADMET 5
18281932 10.1021/jm070794t Molecular identity unknown 4
18281932 10.1021/jm070794t L1210 3
23841465 10.1021/jm400496a Unchecked 3
19805570 10.1128/aac.00662-09 Unchecked 2
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
19805570 10.1128/aac.00662-09 CHO-MG 1
19805570 10.1128/aac.00662-09 ADMET 1

Data from ChEMBL 36 via Core Engine