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Compound Detail

CHEMBL557403

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Cl.NCCCCNCCCCNCc1ccc(CNCCCCNCCCCN)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL557403
Phase Preclinical
Structure Type MOL
InChI Key GXISTBPWRLTNBZ-UHFFFAOYSA-N
Parent Compound CHEMBL1196561
Active Moiety CHEMBL1196561
5
Targets
16
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

420.7
MW (Da)
2.08
ALogP
6
HBA
6
HBD
100.2
PSA (Ų)
0.16
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 C24H49ClN6
MW 457.15
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -0.13

Activity Summary

IC50 15 meas. best 8.3
Ki 1 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.3 6.29 5.0 4
CHO
CHEMBL613853
 IC50 7.57 7.35 27.0 2
CHO-MG
CHEMBL614558
 IC50 7.13 5.02 74.0 5
ADMET
CHEMBL612558
 IC50 7.05 7.05 90.0 1
L1210
CHEMBL386
 IC50 6.8 6.1333 160.0 3
Unchecked
CHEMBL612545
 Ki 6.28 6.28 520.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5.0 nM 8.3 Induction of polyamine transport system-mediated compound uptake in human MALME-... 23841465
Unchecked IC50 = 27.0 nM 7.57 Induction of polyamine transport system-mediated compound uptake in CHO cells af... 23841465
CHO IC50 = 27.0 nM 7.57 Cytotoxicity against CHO cells assessed as growth inhibition after 48 hrs by MTS... 24405276
CHO IC50 = 74.0 nM 7.13 Cytotoxicity against PAT active CHO cells after 48 hrs 18281932
CHO-MG IC50 = 74.0 nM 7.13 Inhibition of polyamine uptake in CHO-MG cells 19805570
ADMET IC50 = 90.0 nM 7.05 Cytotoxicity against human MALME-3 cells after 96 hrs by MTS assay in presence o... 23841465
L1210 IC50 = 160.0 nM 6.8 Cytotoxicity against mouse L1210 cells after 48 hrs 18281932
L1210 IC50 = 360.0 nM 6.44 Cytotoxicity against mouse L1210 cells in presence of ODC inhibitor difluorometh... 18281932
Unchecked Ki = 520.0 nM 6.28 Inhibition of [3H]spermidine uptake at PAT in mouse L1210 cells 18281932
L1210 IC50 = 6890.0 nM 5.16 Cytotoxicity against mouse L1210 cells after 24 hrs in presence of spermidine 18281932
Unchecked IC50 = 10300.0 nM 4.99 Induction of polyamine transport system-mediated compound uptake in CHO cells af... 23841465
CHO-MG IC50 = 19600.0 nM 4.71 Cytotoxicity against polyamine transport system-deficient CHO-MG cells after 48 ... 23841465
CHO-MG IC50 = 19600.0 nM 4.71 Cytotoxicity against polyamine transport-deficient CHO-MG cells assessed as grow... 24405276
CHO-MG IC50 = 50200.0 nM 4.3 Cytotoxicity against PAT deficient CHO-MG cells after 48 hrs 18281932
Unchecked IC50 = 50200.0 nM 4.3 Inhibition of polyamine transporter expressed in CHO cells 19805570
CHO-MG IC50 = 56500.0 nM 4.25 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 6
23841465 10.1021/jm400496a ADMET 5
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
24405276 10.1021/jm401174a CHO 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
24405276 10.1021/jm401174a ADMET 1
24405276 10.1021/jm401174a CHO-MG 1

Data from ChEMBL 36 via Core Engine