Compound Detail

CHEMBL4215674

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COc1cc(NC(=O)Nc2ccccc2Cl)c2c(c1O)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4215674
Phase	Preclinical
Structure Type	MOL
InChI Key	YCSFTIVZTAXIDK-IBGZPJMESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

510.0

MW (Da)

5.47

ALogP

HBA

HBD

92.3

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.45

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MGC-803 CHEMBL3706566	IC50	4.45	4.45	35170.0	1
HepG2 CHEMBL395	IC50	4.43	4.43	36740.0	1
HeLa CHEMBL399	IC50	4.43	4.43	36940.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MGC-803	IC50	=	35170.0	nM	4.45	Antiproliferative activity against human MGC803 cells after 48 hrs by MTT assay	29103873
HepG2	IC50	=	36740.0	nM	4.43	Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay	29103873
HeLa	IC50	=	36940.0	nM	4.43	Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay	29103873

PubMed	DOI	Target Context	# Activities
29103873	10.1016/j.bmc.2017.10.027	HepG2	1
29103873	10.1016/j.bmc.2017.10.027	HeLa	1
29103873	10.1016/j.bmc.2017.10.027	MGC-803	1

Data from ChEMBL 36 via Core Engine