Compound Detail

CHEMBL197867

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1ccc2c(CN3CCCC[C@@H]3C)cc3cc(OC)c(OC)cc3c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL197867
Phase	Preclinical
Structure Type	MOL
InChI Key	OKKDPOYOWHNUFM-INIZCTEOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

379.5

MW (Da)

5.39

ALogP

HBA

HBD

30.9

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 16 meas. best 5.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
TF-1 CHEMBL612552	IC50	5.14	5.14	7200.0	1
PA-1 CHEMBL614949	IC50	5.13	5.13	7380.0	1
CTLL CHEMBL614565	IC50	5.12	5.12	7610.0	1
HCT-15 CHEMBL612263	IC50	5.11	5.11	7820.0	1
HepG2 CHEMBL395	IC50	5.09	5.09	8120.0	1
A-431 CHEMBL614069	IC50	5.09	5.09	8120.0	1
A-375 CHEMBL613859	IC50	5.05	5.05	8960.0	1
Daudi CHEMBL614281	IC50	5.04	5.04	9080.0	1
HT-1376 CHEMBL612258	IC50	5.01	5.01	9680.0	1
MES-SA CHEMBL614343	IC50	5.0	5.0	10070.0	1
BT-20 CHEMBL613870	IC50	4.99	4.99	10240.0	1
A549 CHEMBL392	IC50	4.95	4.95	11250.0	1
MES-SA/Dx5 CHEMBL613827	IC50	4.93	4.93	11730.0	1
KHOS/NP CHEMBL612598	IC50	4.91	4.91	12280.0	1
MAT-Ly-Lu CHEMBL612579	IC50	4.82	4.82	15000.0	1
HEK293 CHEMBL614818	IC50	4.81	4.81	15500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
TF-1	IC50	=	7200.0	nM	5.14	Cytotoxicity against human erythroleukemia TF1 cells	16236503
PA-1	IC50	=	7380.0	nM	5.13	Cytotoxicity against human ovarian teratocarcinoma, PA1 cells	16236503
CTLL	IC50	=	7610.0	nM	5.12	Cytotoxicity against murine cytotoxic T cells, CTLL2	16236503
HCT-15	IC50	=	7820.0	nM	5.11	Cytotoxicity against human colon carcinoma, HCT15 cells	16236503
A-431	IC50	=	8120.0	nM	5.09	Cytotoxicity against human epidermoid carcinoma, A431 cells	16236503
HepG2	IC50	=	8120.0	nM	5.09	Cytotoxicity against human hepatoma, HEPG2 cells	16236503
A-375	IC50	=	8960.0	nM	5.05	Cytotoxicity against human melanoma, A375 cells	16236503
Daudi	IC50	=	9080.0	nM	5.04	Cytotoxicity against human Burkitt lymphoma, DAUDI cells	16236503
HT-1376	IC50	=	9680.0	nM	5.01	Cytotoxicity against human bladder carcinoma, HT1376 cells	16236503
MES-SA	IC50	=	10070.0	nM	5.0	Cytotoxicity against human uterine sarcoma, MES-SA cells	16236503
BT-20	IC50	=	10240.0	nM	4.99	Cytotoxicity against human breast carcinoma, BT20 cells	16236503
A549	IC50	=	11250.0	nM	4.95	Cytotoxicity against human lung carcinoma, A549 cells	16236503
MES-SA/Dx5	IC50	=	11730.0	nM	4.93	Cytotoxicity against human uterine sarcoma, MES-SA-Dx5 cells derived from MES-SA	16236503
KHOS/NP	IC50	=	12280.0	nM	4.91	Cytotoxicity against human osteosarcoma, KHOS-NP cells	16236503
MAT-Ly-Lu	IC50	=	15000.0	nM	4.82	Cytotoxicity against rat prostate carcinoma, MatLyLu cells	16236503
HEK293	IC50	=	15500.0	nM	4.81	Cytotoxicity against HEK293 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