Compound Detail

CHEMBL258765

FASCAPLYSIN CHLORIDE

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O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21.[Cl-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL258765
Name	FASCAPLYSIN CHLORIDE
Phase	Preclinical
Structure Type	MOL
InChI Key	PWUOOJVYZQILBG-UHFFFAOYSA-N
Parent Compound	CHEMBL602937
Active Moiety	CHEMBL602937

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

271.3

MW (Da)

3.14

ALogP

HBA

HBD

36.7

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C18H11ClN2O
MW	306.75
Aromatic Rings	4
Heavy Atoms	21
NP-Likeness	1.19

Activity Summary

IC50 60 meas. best 8.11

EC50 2 meas. best 7.33

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	8.11	7.0933	7.8	6
Plasmodium falciparum CHEMBL364	EC50	7.33	7.23	46.4	2
Cyclin-dependent kinase 4 CHEMBL331	IC50	6.46	6.46	350.0	2
Unchecked CHEMBL612545	IC50	6.46	5.9225	350.0	4
Malme-3M CHEMBL614021	IC50	6.44	6.44	360.0	1
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	IC50	6.39	6.3033	410.0	3
MDA-N CHEMBL614078	IC50	6.25	6.25	560.0	1
MDA-MB-435 CHEMBL614697	IC50	6.25	6.25	560.0	1
HCT-116 CHEMBL394	IC50	6.22	6.22	600.0	1
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	6.2	6.2	630.0	1
A549 CHEMBL392	IC50	6.16	5.77	690.0	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.06	5.79	880.0	4
M14 CHEMBL614317	IC50	6.04	6.04	920.0	1
COLO 205 CHEMBL614561	IC50	5.92	5.92	1200.0	1
OVCAR-3 CHEMBL614213	IC50	5.82	5.82	1500.0	1
HCC 2998 CHEMBL613855	IC50	5.77	5.77	1700.0	1
SK-MEL-5 CHEMBL614922	IC50	5.7	5.7	2000.0	1
Cyclin-dependent kinase 6 CHEMBL2508	IC50	5.47	5.47	3400.0	1
RXF 393 CHEMBL614886	IC50	5.46	5.46	3500.0	1
U-251 CHEMBL615022	IC50	5.44	5.44	3600.0	1
SW-620 CHEMBL612262	IC50	5.43	5.43	3700.0	1
SF-295 CHEMBL614908	IC50	5.41	5.41	3900.0	1
ADMET CHEMBL612558	IC50	5.4	5.4	4000.0	1
NCI-H460 CHEMBL396	IC50	5.38	5.38	4200.0	1
SN12C CHEMBL614054	IC50	5.38	5.38	4200.0	1
SF-539 CHEMBL614860	IC50	5.38	5.38	4200.0	1
OVCAR-5 CHEMBL614214	IC50	5.36	5.36	4400.0	1
NCI-H23 CHEMBL614997	IC50	5.35	5.35	4500.0	1
NCI-H522 CHEMBL614387	IC50	5.35	5.35	4500.0	1
IGROV-1 CHEMBL613984	IC50	5.35	5.35	4500.0	1
KM12 CHEMBL614709	IC50	5.34	5.34	4600.0	1
HOP-62 CHEMBL614643	IC50	5.33	5.33	4700.0	1
DU-145 CHEMBL613508	IC50	5.31	5.31	4900.0	1
UACC-62 CHEMBL614610	IC50	5.31	5.31	4900.0	1
NCI-H322M CHEMBL614803	IC50	5.3	5.3	5000.0	1
EKVX CHEMBL614487	IC50	5.29	5.29	5100.0	1
A498 CHEMBL614516	IC50	5.28	5.28	5200.0	1
OVCAR-4 CHEMBL614051	IC50	5.28	5.28	5300.0	1
SNB-75 CHEMBL614451	IC50	5.27	5.27	5400.0	1
TK-10 CHEMBL614056	IC50	5.27	5.27	5400.0	1
CAKI-1 CHEMBL614067	IC50	5.21	5.21	6100.0	1
SNB-19 CHEMBL614164	IC50	5.21	5.21	6100.0	1
SK-MEL-28 CHEMBL614919	IC50	5.03	5.03	9300.0	1
NCI-H226 CHEMBL614740	IC50	5.02	5.02	9600.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
Cmax	1524.51	nM	Rattus norvegicus
Cmax	240.32	nM	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	7.82	nM	8.11	Antimalarial activity against chloroquine- and mefloquine-resistant Plasmodium f...	21696970
Plasmodium falciparum	EC50	=	46.4	nM	7.33	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ...	18579783
Plasmodium falciparum	IC50	=	48.2	nM	7.32	Antimalarial activity against chloroquine- and mefloquine-resistant Plasmodium f...	21696970
Plasmodium falciparum	IC50	=	65.2	nM	7.19	Antimalarial activity against chloroquine- and mefloquine-resistant Plasmodium f...	21696970
Plasmodium falciparum	EC50	=	74.9	nM	7.13	NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati...	18579783
Plasmodium falciparum	IC50	=	160.0	nM	6.8	Antimalarial activity against chloroquine- and pyrimethamine-resistant Plasmodiu...	21696970
Plasmodium falciparum	IC50	=	184.0	nM	6.74	Antiparasitic activity against Plasmodium falciparum K1	20133138
Unchecked	IC50	=	350.0	nM	6.46	Inhibition of CDK4/Cyclin D (unknown origin) expressed in baculovirus infected i...	26741853
Cyclin-dependent kinase 4	IC50	=	350.0	nM	6.46	Inhibition of CDK4 (unknown origin)	26560048
Cyclin-dependent kinase 4	IC50	=	350.0	nM	6.46	Inhibition of CDK4	16441060
Unchecked	IC50	=	350.0	nM	6.46	Inhibition of Cdk/cyclin D1	18077363
Malme-3M	IC50	=	360.0	nM	6.44	Antitumor activity against human MALME-3M cells	15165138
Plasmodium falciparum	IC50	=	401.0	nM	6.4	Antimalarial activity against chloroquine- and mefloquine-resistant Plasmodium f...	21696970
Cyclin-dependent kinase 4/cyclin D1	IC50	=	410.0	nM	6.39	Binding affinity to human CDK4/cyclinD1 using GST-pRB152 as substrate by chemilu...	25368960
Cyclin-dependent kinase 4/cyclin D1	IC50	=	550.0	nM	6.26	Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retino...	18650093
Cyclin-dependent kinase 4/cyclin D1	IC50	=	550.0	nM	6.26	Inhibition of human CDK4/ Cyclin D1 catalytic subunit expressed in Sf9 insect ce...	19632122
MDA-N	IC50	=	560.0	nM	6.25	Antitumor activity against human MDA-N cells	15165138
MDA-MB-435	IC50	=	560.0	nM	6.25	Antitumor activity against human MDA-MB-435 cells	15165138
HCT-116	IC50	=	600.0	nM	6.22	Antitumor activity against human HCT116 cells	15165138
Trypanosoma brucei rhodesiense	IC50	=	630.0	nM	6.2	Antitrypanosomal activity against Trypanosoma brucei subsp. rhodesiense	10869210

Literature References

PubMed	DOI	Target Context	# Activities
25368960	10.1021/jm5014743	NON-PROTEIN TARGET	7
26560048	10.1016/j.ejmech.2015.10.049	Unchecked	6
21696970	10.1016/j.bmc.2011.05.046	Plasmodium falciparum	5
35007859	10.1016/j.ejmech.2021.114099	Staphylococcus aureus	5
18077363	10.1073/pnas.0708800104	Unchecked	4
15165138	10.1021/np049935+	NON-PROTEIN TARGET	4
26560048	10.1016/j.ejmech.2015.10.049	ADMET	4
35007859	10.1016/j.ejmech.2021.114099	ADMET	3
10869210	10.1021/np990555b	Plasmodium falciparum	2
15165138	10.1021/np049935+	MCF7	2
18077363	10.1073/pnas.0708800104	Ribosomal protein S6 kinase alpha-3	2
26560048	10.1016/j.ejmech.2015.10.049	No relevant target	2
15165138	10.1021/np049935+	CCRF-CEM	2
18077363	10.1073/pnas.0708800104	Serine/threonine-protein kinase 26	2
18579783	10.1073/pnas.0802982105	Plasmodium falciparum	2
10869210	10.1021/np990555b	Hepatovirus A	2
10869210	10.1021/np990555b	Human immunodeficiency virus type 1 reverse transcriptase	2
15165138	10.1021/np049935+	KM12	1
15165138	10.1021/np049935+	HT-29	1
15165138	10.1021/np049935+	HCT-15	1

Data from ChEMBL 36 via Core Engine