Compound Detail

CHEMBL541629

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Cl.Cl.Cl.NCCCCNCCCCNCc1c2ccccc2cc2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL541629
Phase	Preclinical
Structure Type	MOL
InChI Key	FFNCESDKTJOTTA-UHFFFAOYSA-N
Parent Compound	CHEMBL421884
Active Moiety	CHEMBL421884

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

349.5

MW (Da)

4.19

ALogP

HBA

HBD

50.1

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H34Cl3N3
MW	458.91
Aromatic Rings	3
Heavy Atoms	26
NP-Likeness	-0.18

Activity Summary

IC50 14 meas. best 6.52

Ki 2 meas. best 5.75

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L1210 CHEMBL386	IC50	6.52	6.52	300.0	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.35	5.35	450.0	4
CHO CHEMBL613853	IC50	6.35	6.35	450.0	1
B16 CHEMBL381	IC50	6.21	5.9633	620.0	3
L1210 CHEMBL386	Ki	5.75	5.75	1800.0	2
Putative amino acid permease/transporter CHEMBL4295536	IC50	5.4	5.14	3980.0	2
CHO-MG CHEMBL614558	IC50	4.18	4.18	66700.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L1210	IC50	=	300.0	nM	6.52	Inhibitory concentration was measured against murine L1210 cancer cell line	15537360
L1210	IC50	=	300.0	nM	6.52	Inhibition of murine L1210 leukemia cell proliferation, high polyamine transport...	15916435
NON-PROTEIN TARGET	IC50	=	450.0	nM	6.35	Inhibitory concentration was measured against chinese hamster ovary (CHO) cell l...	15537360
CHO	IC50	=	450.0	nM	6.35	Inhibition of chinese hamster ovary cell proliferation, high polyamine transport...	15916435
B16	IC50	=	620.0	nM	6.21	Inhibitory concentration was measured against B16 (melanoma) cell from mouse at ...	15537360
B16	IC50	=	1100.0	nM	5.96	Inhibitory concentration was measured against B16 (melanoma) cell from mouse at ...	15537360
L1210	Ki	=	1800.0	nM	5.75	Inhibitory activity measured against [14C]spermidine uptake in murine L1210 canc...	15537360
L1210	Ki	=	1800.0	nM	5.75	Affinity for cellular polyamine transporter system as inhibition [14C]spermidine...	15916435
B16	IC50	=	1900.0	nM	5.72	Inhibitory concentration was measured against B16 (melanoma) cell from mouse at ...	15537360
Putative amino acid permease/transporter	IC50	=	3980.0	nM	5.4	Inhibition of Trypanosoma cruzi Y epimastigotes PAT assessed as reduction in [3H...	29421567
NON-PROTEIN TARGET	IC50	=	6500.0	nM	5.19	Inhibitory concentration was measured against Mel-A (normal melanocyte) cell fro...	15537360
NON-PROTEIN TARGET	IC50	=	8300.0	nM	5.08	Inhibitory concentration was measured against Mel-A (normal melanocyte) cell fro...	15537360
Putative amino acid permease/transporter	IC50	=	13340.0	nM	4.88	Inhibition of Trypanosoma cruzi Y epimastigotes PAT assessed as reduction in [3H...	29421567
NON-PROTEIN TARGET	IC50	=	16500.0	nM	4.78	Inhibitory concentration was measured against Mel-A (normal melanocyte) cell fro...	15537360
CHO-MG	IC50	=	66700.0	nM	4.18	Inhibitory concentration was measured against chinese hamster ovary (CHO-MG) cel...	15537360
CHO-MG	IC50	=	66700.0	nM	4.18	Inhibition of MGBG-resistant CHO-MG cell proliferation, no polyamine transporter...	15916435

Literature References

PubMed	DOI	Target Context	# Activities
15537360	10.1021/jm0497040	NON-PROTEIN TARGET	4
29421567	10.1016/j.ejmech.2018.01.083	Putative amino acid permease/transporter	4
15537360	10.1021/jm0497040	B16	3
15537360	10.1021/jm0497040	L1210	2
15537360	10.1021/jm0497040	CHO-MG	2
15916435	10.1021/jm0491288	L1210	2
15916435	10.1021/jm0491288	CHO-MG	2
15916435	10.1021/jm0491288	CHO	1
28976754	10.1021/acs.jmedchem.7b01222	Unchecked	1

Data from ChEMBL 36 via Core Engine