Compound Detail

CHEMBL5279089

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C[C@@H]1CC[C@H]2[C@@H](C)C(CC(CO)CC3O[C@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)O[C@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5279089
Phase	Preclinical
Structure Type	MOL
InChI Key	PIHGTXTYUJXWMZ-GXFWNDCSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

606.8

MW (Da)

5.88

ALogP

HBA

HBD

94.1

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 9 meas. best 9.06

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	9.06	9.06	0.9	1
TRAMP-C2H CHEMBL614369	IC50	8.04	8.04	9.2	1
C2G cell line CHEMBL613541	IC50	7.81	7.81	15.4	1
C2D cell line CHEMBL614368	IC50	7.73	7.73	18.5	1
Unchecked CHEMBL612545	IC50	7.37	6.34	43.0	2
HCT-116 CHEMBL394	IC50	7.0	7.0	100.0	1
HeLa CHEMBL399	IC50	5.97	5.97	1060.0	1
HFF CHEMBL614071	IC50	4.32	4.32	48100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	0.87	nM	9.06	Antimalarial activity against Plasmodium falciparum NF54 assessed as reduction i...	27010926
TRAMP-C2H	IC50	=	9.2	nM	8.04	Cytotoxicity against mouse TRAMP-C2H cells assessed as inhibition of cell growth...	27010926
C2G cell line	IC50	=	15.4	nM	7.81	Cytotoxicity against mouse C2G cells assessed as inhibition of cell growth measu...	27010926
C2D cell line	IC50	=	18.5	nM	7.73	Cytotoxicity against mouse C2D cell line assessed as inhibition of cell growth m...	27010926
Unchecked	IC50	=	43.0	nM	7.37	Cytotoxicity against rat MTLn3 cells assessed as cell growth inhibition	27010926
HCT-116	IC50	=	100.0	nM	7.0	Antiproliferative activity against human HCT-116 cells assessed as growth after ...	27010926
HeLa	IC50	=	1060.0	nM	5.97	Antiproliferative activity against human Hela cells assessed as cell growth inhi...	27010926
Unchecked	IC50	=	4900.0	nM	5.31	Antiproliferative activity against human 1205Lu cells assessed as reduction in c...	27010926
HFF	IC50	=	48100.0	nM	4.32	Cytotoxicity against human HFF cells assessed as cell growth inhibition measured...	27010926

PubMed	DOI	Target Context	# Activities
27010926	10.1021/acs.jmedchem.5b01380	Unchecked	2
27010926	10.1021/acs.jmedchem.5b01380	Plasmodium falciparum	1
27010926	10.1021/acs.jmedchem.5b01380	C2D cell line	1
27010926	10.1021/acs.jmedchem.5b01380	C2G cell line	1
27010926	10.1021/acs.jmedchem.5b01380	TRAMP-C2H	1
27010926	10.1021/acs.jmedchem.5b01380	HeLa	1
27010926	10.1021/acs.jmedchem.5b01380	HCT-116	1
27010926	10.1021/acs.jmedchem.5b01380	HFF	1

Data from ChEMBL 36 via Core Engine