Compound Detail

CHEMBL98983

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COc1ccc(Cc2cc(OC)c(OC)c(OC)c2)cc1N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL98983
Phase	Preclinical
Structure Type	MOL
InChI Key	PRBCAMAUFLIEOZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

303.4

MW (Da)

2.89

ALogP

HBA

HBD

62.9

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.49

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	8.49	8.49	3.2	1
HL-60 CHEMBL383	IC50	7.54	7.54	29.0	1
A549 CHEMBL392	IC50	7.51	7.51	31.0	1
HT-29 CHEMBL384	IC50	7.39	7.39	41.0	1
Unchecked CHEMBL612545	IC50	5.66	5.66	2200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	3.2	nM	8.49	Cytotoxicity against human HeLa cells after 72 hrs by XTT assay	19647439
HL-60	IC50	=	29.0	nM	7.54	Cytotoxicity against human HL60 cells after 72 hrs by XTT assay	19647439
A549	IC50	=	31.0	nM	7.51	Cytotoxicity against human A549 cells after 72 hrs by XTT assay	19647439
HT-29	IC50	=	41.0	nM	7.39	Cytotoxicity against human HT-29 cells after 72 hrs by XTT assay	19647439
Unchecked	IC50	=	2200.0	nM	5.66	Inhibition of calf brain tubulin polymerization after 20 mins by turbidimetric m...	19647439

PubMed	DOI	Target Context	# Activities
15139768	10.1021/jm0305974	KB	2
19647439	10.1016/j.bmc.2009.07.012	Unchecked	2
15139768	10.1021/jm0305974	HT-29	1
15139768	10.1021/jm0305974	TSGH	1
15139768	10.1021/jm0305974	Tubulin	1
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