Compound Detail

CHEMBL103379

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O=C(CCCSC[C@H](NC(=O)c1ccc(Br)cc1)C(=O)NCc1ccccc1)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL103379
Phase	Preclinical
Structure Type	MOL
InChI Key	ZOJDPNBRNJRXAJ-SFHVURJKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

494.4

MW (Da)

2.88

ALogP

HBA

HBD

107.5

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 15 meas. best 6.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	6.9	6.9	125.0	1
MM96L CHEMBL614170	IC50	6.7	6.7	200.0	3
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.08	6.08	830.0	1
ADMET CHEMBL612558	IC50	6.08	6.08	830.0	1
NFF CHEMBL614198	IC50	6.08	5.8467	830.0	3
MCF7 CHEMBL387	IC50	5.94	5.94	1160.0	1
C180-13S CHEMBL613540	IC50	5.82	5.82	1500.0	1
JAM cell line CHEMBL613987	IC50	5.52	5.52	3000.0	1
DO4 CHEMBL614287	IC50	5.46	5.46	3500.0	1
DU-145 CHEMBL613508	IC50	5.42	5.42	3800.0	1
SK-MEL-28 CHEMBL614919	IC50	5.24	5.24	5700.0	1

Parameter	Value	Units	Species
Cmax	12135.68	nM	Rattus norvegicus
Tmax	0.25	hr	Rattus norvegicus
Tmax	0.25	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	125.0	nM	6.9	Antimalarial activity against chloroquine-resistant Plasmodium falciparum Dd2 in...	18212103
MM96L	IC50	=	200.0	nM	6.7	Cytotoxicity against human melanoma MM96L cell line	15163181
MM96L	IC50	=	200.0	nM	6.7	Cytotoxicity against human melanoma MM96L cell line	15163181
MM96L	IC50	=	200.0	nM	6.7	Inhibition of human MM96L cells	18247554
NFF	IC50	=	830.0	nM	6.08	Cytotoxicity against human normal neonatal foreskin fibroblasts (NFF)	15163181
NFF	IC50	=	830.0	nM	6.08	Cytotoxicity of compound against human normal neonatal foreskin fibroblasts (NFF...	15163181
NON-PROTEIN TARGET	IC50	=	830.0	nM	6.08	Growth inhibition of human neonatal foreskin fibroblasts cells	18247554
ADMET	IC50	=	830.0	nM	6.08	Toxicity in neonatal foreskin fibroblasts	18212103
MCF7	IC50	=	1160.0	nM	5.94	Cytotoxicity of compound against normal human breast MCF-7 cell line	15163181
C180-13S	IC50	=	1500.0	nM	5.82	Cytotoxicity of compound against normal human ovarian C18013S cell line	15163181
JAM cell line	IC50	=	3000.0	nM	5.52	Cytotoxicity of compound against normal human ovarian JAM cell line	15163181
DO4	IC50	=	3500.0	nM	5.46	Cytotoxicity of compound against normal human melanoma DO4 cell line	15163181
DU-145	IC50	=	3800.0	nM	5.42	Cytotoxicity of compound against normal human prostate DU145 cell line	15163181
NFF	IC50	=	4200.0	nM	5.38	Selectivity index, ratio of IC50 for human MM96L cells to IC50 for human NFF cel...	18247554
SK-MEL-28	IC50	=	5700.0	nM	5.24	Cytotoxicity of compound against normal human melanoma SK-MEL-28 cell line	15163181

PubMed	DOI	Target Context	# Activities
15163181	10.1021/jm030222i	Rattus norvegicus	3
15163181	10.1021/jm030222i	NFF	2
15163181	10.1021/jm030222i	MM96L	2
18212103	10.1128/aac.00757-07	Unchecked	1
15163181	10.1021/jm030222i	No relevant target	1
18212103	10.1128/aac.00757-07	ADMET	1
18212103	10.1128/aac.00757-07	Plasmodium falciparum	1
18247554	10.1021/jm7011408	NFF	1
18247554	10.1021/jm7011408	NON-PROTEIN TARGET	1
18247554	10.1021/jm7011408	MM96L	1
15163181	10.1021/jm030222i	C180-13S	1
15163181	10.1021/jm030222i	JAM cell line	1
15163181	10.1021/jm030222i	MCF7	1
15163181	10.1021/jm030222i	DU-145	1
15163181	10.1021/jm030222i	DO4	1
15163181	10.1021/jm030222i	SK-MEL-28	1
15163181	10.1021/jm030222i	Unchecked	1

Data from ChEMBL 36 via Core Engine