Compound Detail

CHEMBL275497

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Nc1ccc(N(CCCl)CCCl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL275497
Phase	Preclinical
Structure Type	MOL
InChI Key	HWAVIYAFGOQVNJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

233.1

MW (Da)

2.55

ALogP

HBA

HBD

29.3

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C10H14Cl2N2
MW	233.14
Aromatic Rings	1
Heavy Atoms	14
NP-Likeness	-0.67

Activity Summary

IC50 16 meas. best 7.59

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CCRF-CEM CHEMBL382	IC50	7.59	7.4733	25.7	3
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.16	6.815	70.0	2
MX1 CHEMBL613704	IC50	7.07	7.07	84.4	1
ADMET CHEMBL612558	IC50	7.05	6.145	90.0	2
HCT-116 CHEMBL394	IC50	6.47	6.47	340.8	1
EMT6 CHEMBL614294	IC50	5.97	5.945	1060.0	2
LoVo CHEMBL614721	IC50	5.75	5.75	1800.0	1
V79 CHEMBL614074	IC50	5.72	5.72	1900.0	1
SK-OV-3 CHEMBL614925	IC50	5.62	5.525	2400.0	2
WiDr CHEMBL614647	IC50	5.41	5.41	3900.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	0.105	hr	-

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CCRF-CEM	IC50	=	25.7	nM	7.59	Cytotoxicity against vinblastine-resistant human CCRF-CEM cells after 72 hrs by ...	18450456
CCRF-CEM	IC50	=	33.8	nM	7.47	Cytotoxicity against taxol-resistant human CCRF-CEM cells after 72 hrs by XTT as...	18450456
CCRF-CEM	IC50	=	43.4	nM	7.36	Cytotoxicity against human CCRF-CEM cells after 72 hrs by XTT assay	18450456
NON-PROTEIN TARGET	IC50	=	70.0	nM	7.16	Cytotoxic concentration in vitro in well-oxygenated mammalian cells	8308863
MX1	IC50	=	84.4	nM	7.07	Cytotoxicity against human MX1 cells after 72 hrs by SRB assay	18450456
ADMET	IC50	=	90.0	nM	7.05	Cytotoxicity on UV4 cells growth (reduce cell number by 50%).	9986704
NON-PROTEIN TARGET	IC50	=	340.0	nM	6.47	Cytotoxicity was evaluated against LS174T-stCPG2(Q)3-expressing cell clone	9857097
HCT-116	IC50	=	340.8	nM	6.47	Cytotoxicity against human HCT116 cells after 72 hrs by SRB assay	18450456
EMT6	IC50	=	1060.0	nM	5.97	Inhibitory activity against EMT6 murine cell line	14640560
EMT6	IC50	=	1200.0	nM	5.92	Cytotoxicity on EMT6 cells growth (reduce cell number by 50%).	9986704
LoVo	IC50	=	1800.0	nM	5.75	Inhibitory concentration was evaluated against colorectal tumar cell line LoVo	8676345
V79	IC50	=	1900.0	nM	5.72	Inhibitory activity was determined against V79 cell line in chinese hamster	14640560
SK-OV-3	IC50	=	2400.0	nM	5.62	Cytotoxicity on SKOV3 cells growth (reduce cell number by 50%).	9986704
SK-OV-3	IC50	=	3740.0	nM	5.43	Inhibitory activity was determined against SKOV3 cell line in human	14640560
WiDr	IC50	=	3900.0	nM	5.41	Inhibitory activity was determined against WiDr cell line in human	14640560
ADMET	IC50	=	5700.0	nM	5.24	Cytotoxicity on AA8 cell growth (reduce cell number by 50%).	9986704

Literature References

PubMed	DOI	Target Context	# Activities
18450456	10.1016/j.bmc.2008.04.024	CCRF-CEM	5
9986704	10.1021/jm960783s	ADMET	4
7277394	10.1021/jm00139a018	Mus musculus	4
513075	10.1021/jm00196a023	B16	2
14640560	10.1021/jm030308b	SK-OV-3	2
14640560	10.1021/jm030308b	WiDr	2
14640560	10.1021/jm030308b	V79	2
14640560	10.1021/jm030308b	EMT6	2
9857097	10.1021/jm980425k	NON-PROTEIN TARGET	1
619146	10.1021/jm00199a004	No relevant target	1
619146	10.1021/jm00199a004	Rattus norvegicus	1
619146	10.1021/jm00199a004	W256	1
18450456	10.1016/j.bmc.2008.04.024	HCT-116	1
18450456	10.1016/j.bmc.2008.04.024	MX1	1
8308863	10.1021/jm00029a009	NON-PROTEIN TARGET	1
9857097	10.1021/jm980425k	ADMET	1
14640560	10.1021/jm030308b	No relevant target	1
8676345	10.1021/jm950671l	LoVo	1
9986704	10.1021/jm960783s	SK-OV-3	1
9986704	10.1021/jm960783s	EMT6	1

Data from ChEMBL 36 via Core Engine