Compound Detail

CHEMBL203172

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CN1CCN(C(=O)c2ccc3c(NCCc4c[nH]c5ccccc45)c4ccccc4nc3c2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL203172
Phase	Preclinical
Structure Type	MOL
InChI Key	HQNJABMDZQFZJM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

463.6

MW (Da)

4.91

ALogP

HBA

HBD

64.3

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C29H29N5O
MW	463.59
Aromatic Rings	5
Heavy Atoms	35
NP-Likeness	-0.95

Activity Summary

EC50 11 meas. best 5.39

IC50 3 meas. best 5.22

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
REH CHEMBL2366320	EC50	5.39	5.39	4100.0	1
SK-MEL CHEMBL614914	EC50	5.28	5.28	5300.0	1
MIA PaCa-2 CHEMBL614725	IC50	5.22	5.22	6000.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.1	5.1	8000.0	1
BHK-21 CHEMBL614527	EC50	5.0	5.0	10000.0	1
BXPC-3 CHEMBL614530	IC50	4.92	4.92	12000.0	1
West Nile virus CHEMBL613730	EC50	4.86	4.86	13700.0	1
NON-PROTEIN TARGET CHEMBL3879801	EC50	4.82	4.74	15300.0	3
DU-145 CHEMBL613508	EC50	4.78	4.78	16600.0	1
MCF7 CHEMBL387	EC50	4.72	4.72	19200.0	1
HCT-116 CHEMBL394	EC50	4.56	4.56	27600.0	1
NCI-H460 CHEMBL396	EC50	4.5	4.5	31800.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
REH	EC50	=	4100.0	nM	5.39	Cytotoxic activity against human REH cells after 48 hrs by fluorescent resazurin...	19501511
SK-MEL	EC50	=	5300.0	nM	5.28	Cytotoxic activity against human SK-MEL cells after 48 hrs by fluorescent resazu...	19501511
MIA PaCa-2	IC50	=	6000.0	nM	5.22	Growth inhibition of human MiaPaCa2 cells after 72 hrs by MTT assay	18163538
NON-PROTEIN TARGET	IC50	=	8000.0	nM	5.1	Growth inhibition of human SU86.86 cells after 72 hrs by MTT assay	18163538
BHK-21	EC50	=	10000.0	nM	5.0	Inhibition of West Nile virus VLP replicon in BHK21 cell line	16539402
BXPC-3	IC50	=	12000.0	nM	4.92	Growth inhibition of human BXPC3 cells after 72 hrs by MTT assay	18163538
West Nile virus	EC50	=	13700.0	nM	4.86	Inhibition of West Nile viral Rluc-Neo-Rep in BHK21 cell line	16539402
NON-PROTEIN TARGET	EC50	=	15300.0	nM	4.82	Cytotoxic activity against human OCL3 cells after 48 hrs by fluorescent resazuri...	19501511
NON-PROTEIN TARGET	EC50	=	16300.0	nM	4.79	Cytotoxic activity against human SU-8686 cells after 48 hrs by fluorescent resaz...	19501511
DU-145	EC50	=	16600.0	nM	4.78	Cytotoxic activity against human DU145 cells after 48 hrs by fluorescent resazur...	19501511
MCF7	EC50	=	19200.0	nM	4.72	Cytotoxic activity against human MCF7 cells after 48 hrs by fluorescent resazuri...	19501511
NON-PROTEIN TARGET	EC50	=	24800.0	nM	4.61	Cytotoxic activity against mouse Hepa-1c1c7 cells after 48 hrs by fluorescent re...	19501511
HCT-116	EC50	=	27600.0	nM	4.56	Cytotoxic activity against human HCT116 cells after 48 hrs by fluorescent resazu...	19501511
NCI-H460	EC50	=	31800.0	nM	4.5	Cytotoxic activity against human H460 cells after 48 hrs by fluorescent resazuri...	19501511

Literature References

PubMed	DOI	Target Context	# Activities
18163538	10.1021/jm701228e	MIA PaCa-2	5
18163538	10.1021/jm701228e	BXPC-3	5
18163538	10.1021/jm701228e	Molecular identity unknown	3
19501511	10.1016/j.bmcl.2009.05.037	NON-PROTEIN TARGET	3
16539402	10.1021/jm051229y	BHK-21	2
16539402	10.1021/jm051229y	ADMET	2
16539402	10.1021/jm051229y	West Nile virus	2
19501511	10.1016/j.bmcl.2009.05.037	DNA topoisomerase 1	1
19501511	10.1016/j.bmcl.2009.05.037	REH	1
19501511	10.1016/j.bmcl.2009.05.037	SK-MEL	1
19501511	10.1016/j.bmcl.2009.05.037	MCF7	1
19501511	10.1016/j.bmcl.2009.05.037	NCI-H460	1
19501511	10.1016/j.bmcl.2009.05.037	HCT-116	1
19501511	10.1016/j.bmcl.2009.05.037	DU-145	1
18163538	10.1021/jm701228e	SU.86.86	1
18163538	10.1021/jm701228e	NON-PROTEIN TARGET	1
16539402	10.1021/jm051229y	Vero	1

Data from ChEMBL 36 via Core Engine