Compound Detail

CHEMBL4167113

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ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4167113
Phase	Preclinical
Structure Type	MOL
InChI Key	ALRXJQODPMIUEI-WZMLTRNISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

556.8

MW (Da)

7.35

ALogP

HBA

HBD

89.9

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

EC50 6 meas. best 5.02

IC50 6 meas. best 5.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	5.21	5.21	6200.0	2
KB CHEMBL398	IC50	5.13	5.13	7400.0	2
Unchecked CHEMBL612545	IC50	5.07	5.07	8500.0	2
NIH3T3 CHEMBL614822	EC50	5.02	5.02	9600.0	1
MCF7 CHEMBL387	EC50	5.01	5.01	9800.0	1
A2780 CHEMBL614004	EC50	4.92	4.92	11900.0	1
FaDu CHEMBL612250	EC50	4.81	4.81	15400.0	1
SW-1736 CHEMBL614773	EC50	4.75	4.75	17700.0	1
HT-29 CHEMBL384	EC50	4.72	4.72	19000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	6200.0	nM	5.21	Cytotoxicity against human A549 cells after 72 hrs by sulforhodamine B assay	29131631
A549	IC50	=	6200.0	nM	5.21	Antiproliferative activity against human A549 cells harbouring wild type EGFR in...	31718182
KB	IC50	=	7400.0	nM	5.13	Cytotoxicity against human KB cells after 72 hrs by sulforhodamine B assay	29131631
KB	IC50	=	7400.0	nM	5.13	Antiproliferative activity against human KB cells incubated for 72 hrs by SRB as...	31718182
Unchecked	IC50	=	8500.0	nM	5.07	Cytotoxicity against human KBVIN cells after 72 hrs by sulforhodamine B assay	29131631
Unchecked	IC50	=	8500.0	nM	5.07	Antiproliferative activity against human KB-VIN10 cells incubated for 72 hrs by ...	31718182
NIH3T3	EC50	=	9600.0	nM	5.02	Cytotoxicity against mouse NIH/3T3 cells assessed as reduction in cell viability...	30840925
MCF7	EC50	=	9800.0	nM	5.01	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af...	30840925
A2780	EC50	=	11900.0	nM	4.92	Cytotoxicity against human A2780 cells assessed as reduction in cell viability a...	30840925
FaDu	EC50	=	15400.0	nM	4.81	Cytotoxicity against human FADU cells assessed as reduction in cell viability af...	30840925
SW-1736	EC50	=	17700.0	nM	4.75	Cytotoxicity against human SW1736 cells assessed as reduction in cell viability ...	30840925
HT-29	EC50	=	19000.0	nM	4.72	Cytotoxicity against human HT-29 cells assessed as reduction in cell viability a...	30840925

PubMed	DOI	Target Context	# Activities
30840925	10.1016/j.ejmech.2019.02.057	Unchecked	5
30840925	10.1016/j.ejmech.2019.02.057	MCF7	1
31718182	10.1021/acs.jnatprod.9b00659	MCF7	1
31718182	10.1021/acs.jnatprod.9b00659	Unchecked	1
31718182	10.1021/acs.jnatprod.9b00659	KB	1
31718182	10.1021/acs.jnatprod.9b00659	MDA-MB-231	1
31718182	10.1021/acs.jnatprod.9b00659	A549	1
30840925	10.1016/j.ejmech.2019.02.057	FaDu	1
30840925	10.1016/j.ejmech.2019.02.057	A2780	1
30840925	10.1016/j.ejmech.2019.02.057	HT-29	1
29131631	10.1021/acs.jnatprod.7b00578	A549	1
30840925	10.1016/j.ejmech.2019.02.057	SW-1736	1
30840925	10.1016/j.ejmech.2019.02.057	NIH3T3	1
29131631	10.1021/acs.jnatprod.7b00578	Erythrocyte	1
29131631	10.1021/acs.jnatprod.7b00578	MCF7	1
29131631	10.1021/acs.jnatprod.7b00578	Unchecked	1
29131631	10.1021/acs.jnatprod.7b00578	KB	1
29131631	10.1021/acs.jnatprod.7b00578	MDA-MB-231	1

Data from ChEMBL 36 via Core Engine