Compound Detail

CHEMBL199705

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COc1ccc2c(CN(C)C)cc3cc(OC)c(OC)cc3c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL199705
Phase	Preclinical
Structure Type	MOL
InChI Key	SDWZXYREXTYJEY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

325.4

MW (Da)

4.08

ALogP

HBA

HBD

30.9

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 16 meas. best 5.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CTLL CHEMBL614565	IC50	5.47	5.47	3390.0	1
PA-1 CHEMBL614949	IC50	5.38	5.38	4160.0	1
A-431 CHEMBL614069	IC50	5.27	5.27	5370.0	1
TF-1 CHEMBL612552	IC50	5.17	5.17	6750.0	1
A-375 CHEMBL613859	IC50	5.15	5.15	7100.0	1
BT-20 CHEMBL613870	IC50	5.13	5.13	7380.0	1
HT-1376 CHEMBL612258	IC50	5.1	5.1	7880.0	1
HCT-15 CHEMBL612263	IC50	5.08	5.08	8270.0	1
MES-SA CHEMBL614343	IC50	5.04	5.04	9100.0	1
Daudi CHEMBL614281	IC50	4.8	4.8	15710.0	1
MES-SA/Dx5 CHEMBL613827	IC50	4.78	4.78	16780.0	1
Ramos CHEMBL614629	IC50	4.78	4.78	16650.0	1
A549 CHEMBL392	IC50	4.77	4.77	17030.0	1
KHOS/NP CHEMBL612598	IC50	4.77	4.77	17140.0	1
MAT-Ly-Lu CHEMBL612579	IC50	4.76	4.76	17340.0	1
MCF7 CHEMBL387	IC50	4.73	4.73	18590.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CTLL	IC50	=	3390.0	nM	5.47	Cytotoxicity against murine cytotoxic T cells, CTLL2	16236503
PA-1	IC50	=	4160.0	nM	5.38	Cytotoxicity against human ovarian teratocarcinoma, PA1 cells	16236503
A-431	IC50	=	5370.0	nM	5.27	Cytotoxicity against human epidermoid carcinoma, A431 cells	16236503
TF-1	IC50	=	6750.0	nM	5.17	Cytotoxicity against human erythroleukemia TF1 cells	16236503
A-375	IC50	=	7100.0	nM	5.15	Cytotoxicity against human melanoma, A375 cells	16236503
BT-20	IC50	=	7380.0	nM	5.13	Cytotoxicity against human breast carcinoma, BT20 cells	16236503
HT-1376	IC50	=	7880.0	nM	5.1	Cytotoxicity against human bladder carcinoma, HT1376 cells	16236503
HCT-15	IC50	=	8270.0	nM	5.08	Cytotoxicity against human colon carcinoma, HCT15 cells	16236503
MES-SA	IC50	=	9100.0	nM	5.04	Cytotoxicity against human uterine sarcoma, MES-SA cells	16236503
Daudi	IC50	=	15710.0	nM	4.8	Cytotoxicity against human Burkitt lymphoma, DAUDI cells	16236503
Ramos	IC50	=	16650.0	nM	4.78	Cytotoxicity against human Burkitt lymphoma, RAMOS cells	16236503
MES-SA/Dx5	IC50	=	16780.0	nM	4.78	Cytotoxicity against human uterine sarcoma, MES-SA-Dx5 cells derived from MES-SA	16236503
KHOS/NP	IC50	=	17140.0	nM	4.77	Cytotoxicity against human osteosarcoma, KHOS-NP cells	16236503
A549	IC50	=	17030.0	nM	4.77	Cytotoxicity against human lung carcinoma, A549 cells	16236503
MAT-Ly-Lu	IC50	=	17340.0	nM	4.76	Cytotoxicity against rat prostate carcinoma, MatLyLu cells	16236503
MCF7	IC50	=	18590.0	nM	4.73	Cytotoxicity against human breast carcinoma, MCF7 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