Compound Detail

CHEMBL357889

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COc1cc2c(c(OC)c1OC)-c1ccc(=N)c(O)cc1[C@@H](NC(C)=O)CC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL357889
Phase	Preclinical
Structure Type	MOL
InChI Key	JWDFWIZNGSOUGC-INIZCTEOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

384.4

MW (Da)

2.69

ALogP

HBA

HBD

100.9

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 8.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	8.15	8.15	7.0	1
COLO 205 CHEMBL614561	IC50	6.92	6.92	120.0	1
HCT-116 CHEMBL394	IC50	6.82	6.82	150.0	1
Unchecked CHEMBL612545	IC50	5.72	5.72	1900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	7.0	nM	8.15	Cytotoxicity against human HeLa cells after 24 to 72 hrs by Cell Titer Blue assa...	32432867
COLO 205	IC50	=	120.0	nM	6.92	Antiproliferative activity against human COLO205 cells assessed as reduction in ...	31655432
HCT-116	IC50	=	150.0	nM	6.82	Antiproliferative activity against human HCT116 cells assessed as reduction in c...	31655432
Unchecked	IC50	=	1900.0	nM	5.72	Concentration was evaluated for its ability to inhibit microtubule assembly and ...	-

PubMed	DOI	Target Context	# Activities
-	10.1016/S0960-894X(01)81108-2	Unchecked	1
31655432	10.1016/j.ejmech.2019.111788	ATP-dependent translocase ABCB1	1
31655432	10.1016/j.ejmech.2019.111788	HCT-116	1
31655432	10.1016/j.ejmech.2019.111788	COLO 205	1
32432867	10.1021/acs.jmedchem.0c00222	HeLa	1

Data from ChEMBL 36 via Core Engine