Compound Detail

CHEMBL200016

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COc1cc2cc(CN3CCCC[C@@H]3C)c3ccc(O)cc3c2cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL200016
Phase	Preclinical
Structure Type	MOL
InChI Key	LGGSFSLBLIQBAZ-HNNXBMFYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

365.5

MW (Da)

5.09

ALogP

HBA

HBD

41.9

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 17 meas. best 5.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PA-1 CHEMBL614949	IC50	5.1	5.1	8000.0	1
HepG2 CHEMBL395	IC50	5.08	5.08	8330.0	1
HCT-15 CHEMBL612263	IC50	5.08	5.08	8410.0	1
HT-1376 CHEMBL612258	IC50	5.08	5.08	8310.0	1
CTLL CHEMBL614565	IC50	5.04	5.04	9090.0	1
TF-1 CHEMBL612552	IC50	5.01	5.01	9800.0	1
A-375 CHEMBL613859	IC50	4.95	4.95	11250.0	1
MES-SA/Dx5 CHEMBL613827	IC50	4.93	4.93	11790.0	1
Daudi CHEMBL614281	IC50	4.87	4.87	13500.0	1
BT-20 CHEMBL613870	IC50	4.86	4.86	13730.0	1
A-431 CHEMBL614069	IC50	4.86	4.86	13770.0	1
MES-SA CHEMBL614343	IC50	4.85	4.85	14120.0	1
HEK293 CHEMBL614818	IC50	4.83	4.83	14830.0	1
KHOS/NP CHEMBL612598	IC50	4.81	4.81	15430.0	1
A549 CHEMBL392	IC50	4.78	4.78	16550.0	1
BUD-8 CHEMBL612591	IC50	4.74	4.74	18240.0	1
Ramos CHEMBL614629	IC50	4.74	4.74	18160.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PA-1	IC50	=	8000.0	nM	5.1	Cytotoxicity against human ovarian teratocarcinoma, PA1 cells	16236503
HCT-15	IC50	=	8410.0	nM	5.08	Cytotoxicity against human colon carcinoma, HCT15 cells	16236503
HT-1376	IC50	=	8310.0	nM	5.08	Cytotoxicity against human bladder carcinoma, HT1376 cells	16236503
HepG2	IC50	=	8330.0	nM	5.08	Cytotoxicity against human hepatoma, HEPG2 cells	16236503
CTLL	IC50	=	9090.0	nM	5.04	Cytotoxicity against murine cytotoxic T cells, CTLL2	16236503
TF-1	IC50	=	9800.0	nM	5.01	Cytotoxicity against human erythroleukemia TF1 cells	16236503
A-375	IC50	=	11250.0	nM	4.95	Cytotoxicity against human melanoma, A375 cells	16236503
MES-SA/Dx5	IC50	=	11790.0	nM	4.93	Cytotoxicity against human uterine sarcoma, MES-SA-Dx5 cells derived from MES-SA	16236503
Daudi	IC50	=	13500.0	nM	4.87	Cytotoxicity against human Burkitt lymphoma, DAUDI cells	16236503
BT-20	IC50	=	13730.0	nM	4.86	Cytotoxicity against human breast carcinoma, BT20 cells	16236503
A-431	IC50	=	13770.0	nM	4.86	Cytotoxicity against human epidermoid carcinoma, A431 cells	16236503
MES-SA	IC50	=	14120.0	nM	4.85	Cytotoxicity against human uterine sarcoma, MES-SA cells	16236503
HEK293	IC50	=	14830.0	nM	4.83	Cytotoxicity against HEK293 cells	16236503
KHOS/NP	IC50	=	15430.0	nM	4.81	Cytotoxicity against human osteosarcoma, KHOS-NP cells	16236503
A549	IC50	=	16550.0	nM	4.78	Cytotoxicity against human lung carcinoma, A549 cells	16236503
BUD-8	IC50	=	18240.0	nM	4.74	Cytotoxicity against human fibroblast, BUD8 cells	16236503
Ramos	IC50	=	18160.0	nM	4.74	Cytotoxicity against human Burkitt lymphoma, RAMOS cells	16236503

PubMed	DOI	Target Context	# Activities
16236503	10.1016/j.bmcl.2005.09.032	Rattus norvegicus	4
16236503	10.1016/j.bmcl.2005.09.032	HepG2	1
16236503	10.1016/j.bmcl.2005.09.032	CTLL	1
16236503	10.1016/j.bmcl.2005.09.032	MCF7	1
16236503	10.1016/j.bmcl.2005.09.032	MES-SA/Dx5	1
16236503	10.1016/j.bmcl.2005.09.032	MES-SA	1
16236503	10.1016/j.bmcl.2005.09.032	Daudi	1
16236503	10.1016/j.bmcl.2005.09.032	Ramos	1
16236503	10.1016/j.bmcl.2005.09.032	BUD-8	1
16236503	10.1016/j.bmcl.2005.09.032	HEK293	1
16236503	10.1016/j.bmcl.2005.09.032	TF-1	1
16236503	10.1016/j.bmcl.2005.09.032	PA-1	1
16236503	10.1016/j.bmcl.2005.09.032	HT-1376	1
16236503	10.1016/j.bmcl.2005.09.032	HCT-15	1
16236503	10.1016/j.bmcl.2005.09.032	A549	1
16236503	10.1016/j.bmcl.2005.09.032	A-375	1
16236503	10.1016/j.bmcl.2005.09.032	A-431	1
16236503	10.1016/j.bmcl.2005.09.032	KHOS/NP	1
16236503	10.1016/j.bmcl.2005.09.032	MAT-Ly-Lu	1
16236503	10.1016/j.bmcl.2005.09.032	BT-20	1

Data from ChEMBL 36 via Core Engine