Compound Detail

CHEMBL595916

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COc1cc(Cc2ccc3ccccc3c2)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL595916
Phase	Preclinical
Structure Type	MOL
InChI Key	KIEPRIRLNYYPRN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

308.4

MW (Da)

4.46

ALogP

HBA

HBD

27.7

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	6.6	6.6	250.0	1
HeLa CHEMBL399	IC50	6.52	6.52	300.0	1
A549 CHEMBL392	IC50	6.44	6.44	360.0	1
HL-60 CHEMBL383	IC50	6.04	6.04	910.0	1
Unchecked CHEMBL612545	IC50	4.82	4.82	15000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	250.0	nM	6.6	Cytotoxicity against human HT-29 cells after 72 hrs by XTT assay	19647439
HeLa	IC50	=	300.0	nM	6.52	Cytotoxicity against human HeLa cells after 72 hrs by XTT assay	19647439
A549	IC50	=	360.0	nM	6.44	Cytotoxicity against human A549 cells after 72 hrs by XTT assay	19647439
HL-60	IC50	=	910.0	nM	6.04	Cytotoxicity against human HL60 cells after 72 hrs by XTT assay	19647439
Unchecked	IC50	=	15000.0	nM	4.82	Inhibition of calf brain tubulin polymerization after 20 mins by turbidimetric m...	19647439

PubMed	DOI	Target Context	# Activities
19647439	10.1016/j.bmc.2009.07.012	Unchecked	2
19647439	10.1016/j.bmc.2009.07.012	HT-29	1
19647439	10.1016/j.bmc.2009.07.012	HeLa	1
19647439	10.1016/j.bmc.2009.07.012	A549	1
19647439	10.1016/j.bmc.2009.07.012	HL-60	1

Data from ChEMBL 36 via Core Engine