Compound Detail

CHEMBL68899

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C/C(=N\N=C(/S)N1CC2CCC(CC2)C1)c1nccnc1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL68899
Phase	Preclinical
Structure Type	MOL
InChI Key	IKFZJKOFLWEGDZ-XDHOZWIPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

317.5

MW (Da)

2.92

ALogP

HBA

HBD

53.7

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H23N5S
MW	317.46
Aromatic Rings	1
Heavy Atoms	22
NP-Likeness	-0.42

Activity Summary

IC50 14 meas. best 9.82

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LXFS538 CHEMBL614112	IC50	9.82	9.82	0.1	1
HT-29 CHEMBL384	IC50	9.8	8.72	0.2	2
CXF158 CHEMBL614472	IC50	9.72	9.72	0.2	1
PAXF546 CHEMBL613521	IC50	9.46	9.46	0.3	1
MEXF989 CHEMBL614344	IC50	9.0	9.0	1.0	1
MX1 CHEMBL613704	IC50	8.52	8.52	3.0	1
CCRF-CEM CHEMBL382	IC50	8.3	8.3	5.0	1
OVXF1023 cell line CHEMBL615008	IC50	8.3	8.3	5.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	8.22	8.22	6.0	1
MEXF276L CHEMBL614130	IC50	8.05	8.05	9.0	1
RXF 423 CHEMBL614887	IC50	8.05	8.05	9.0	1
OVXF1353 cell line CHEMBL612271	IC50	7.6	7.6	25.0	1
Unchecked CHEMBL612545	IC50	6.5	6.5	320.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LXFS538	IC50	=	0.15	nM	9.82	Inhibition of cell proliferation of human lung small cell LXFS538 tumor xenograf...	11405653
HT-29	IC50	=	0.16	nM	9.8	Inhibition of cell proliferation of human colon HT-29X tumor xenograft in colony...	11405653
CXF158	IC50	=	0.19	nM	9.72	Inhibition of cell proliferation of human colon CXF158 tumor xenograft in colony...	11405653
PAXF546	IC50	=	0.35	nM	9.46	Inhibition of cell proliferation of human pancreas PAXF546 tumor xenograft in co...	11405653
MEXF989	IC50	=	1.0	nM	9.0	Inhibition of cell proliferation of human melanoma MEXF989 tumor xenograft in co...	11405653
MX1	IC50	=	3.0	nM	8.52	Inhibition of cell proliferation of human breast MXI tumor xenograft in colony f...	11405653
CCRF-CEM	IC50	=	5.0	nM	8.3	Cytotoxic activity against human acute lymphoblastic leukemia (CCRF-CEM) cell li...	11405653
OVXF1023 cell line	IC50	=	5.0	nM	8.3	Inhibition of cell proliferation of human ovary OVXF1023 tumor xenograft in colo...	11405653
NON-PROTEIN TARGET	IC50	=	6.0	nM	8.22	Inhibition of cell proliferation in Burkitt's lymphoma cells	11405653
MEXF276L	IC50	=	9.0	nM	8.05	Inhibition of cell proliferation of human melanoma MEXF276L tumor xenograft in c...	11405653
RXF 423	IC50	=	9.0	nM	8.05	Inhibition of cell proliferation of human renal RXF423 tumor xenograft in colony...	11405653
HT-29	IC50	=	23.0	nM	7.64	Cytotoxic activity against colon adenocarcinoma (HT-29) cell line	11405653
OVXF1353 cell line	IC50	=	25.0	nM	7.6	Inhibition of cell proliferation of human ovary OVXF1353 tumor xenograft in colo...	11405653
Unchecked	IC50	=	320.0	nM	6.5	Inhibition of [14C]-cytidine incorporation into DNA in Burkitt''s lymphoma cells	11405653

Literature References

PubMed	DOI	Target Context	# Activities
11405653	10.1021/jm000979z	Unchecked	9
11405653	10.1021/jm000979z	HT-29	2
11405653	10.1021/jm000979z	NON-PROTEIN TARGET	1
11405653	10.1021/jm000979z	CCRF-CEM	1
11405653	10.1021/jm000979z	RXF 423	1
11405653	10.1021/jm000979z	PAXF736	1
11405653	10.1021/jm000979z	PAXF546	1
11405653	10.1021/jm000979z	OVXF1353 cell line	1
11405653	10.1021/jm000979z	OVXF1023 cell line	1
11405653	10.1021/jm000979z	MEXF276L	1
11405653	10.1021/jm000979z	MEXF989	1
11405653	10.1021/jm000979z	LXFS538	1
11405653	10.1021/jm000979z	LXFL 529	1
11405653	10.1021/jm000979z	CXF1103	1
11405653	10.1021/jm000979z	CXF280	1
11405653	10.1021/jm000979z	CXF158	1
11405653	10.1021/jm000979z	MCF7	1
11405653	10.1021/jm000979z	MX1	1

Data from ChEMBL 36 via Core Engine