Compound Detail

CHEMBL514498

HETERONEMIN

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ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL514498
Name	HETERONEMIN
Phase	Preclinical
Structure Type	MOL
InChI Key	VYIQDOVNWPEWRJ-JVQIYTTCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

488.7

MW (Da)

5.38

ALogP

HBA

HBD

82.1

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 10 meas. best 6.54

EC50 1 meas. best 5.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	6.54	6.54	290.0	1
KB CHEMBL398	IC50	6.43	6.43	370.0	1
HT-29 CHEMBL384	IC50	6.41	6.41	390.0	1
HeLa CHEMBL399	IC50	6.35	6.35	450.0	1
Endothelial PAS domain-containing protein 1 CHEMBL1744522	EC50	5.92	5.92	1200.0	1
Mycobacterium intracellulare CHEMBL612640	IC50	5.69	5.69	2040.0	1
SK-OV-3 CHEMBL614925	IC50	5.47	5.47	3400.0	1
Nuclear factor NF-kappa-B complex CHEMBL2094258	IC50	5.3	5.3	5000.0	1
Vero CHEMBL391	IC50	5.09	5.09	8200.0	1
BT-549 CHEMBL614072	IC50	4.95	4.95	11200.0	1
SK-MEL CHEMBL614914	IC50	4.82	4.82	15300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	290.0	nM	6.54	Cytotoxicity against human MCF7 cells by SRB assay	15497961
KB	IC50	=	370.0	nM	6.43	Cytotoxicity against human KB cells by SRB assay	15497961
HT-29	IC50	=	390.0	nM	6.41	Cytotoxicity against human HT29 cells by SRB assay	15497961
HeLa	IC50	=	450.0	nM	6.35	Cytotoxicity against human HeLa cells by SRB assay	15497961
Endothelial PAS domain-containing protein 1	EC50	=	1200.0	nM	5.92	Inhibition of HIF2alpha in human 786-0 cells expressing truncated HIF1alpha asse...	22928967
Mycobacterium intracellulare	IC50	=	2040.0	nM	5.69	Antimicrobial activity against methicillin resistant Mycobacterium intracellular...	19658408
SK-OV-3	IC50	=	3400.0	nM	5.47	Cytotoxicity against human SKOV3 cells after 48 hrs by Neutral red assay	19658408
Nuclear factor NF-kappa-B complex	IC50	=	5000.0	nM	5.3	Inhibition of NF-kappaB transactivation in TNF-alpha-stimulated human K562 cells...	24775915
Vero	IC50	=	8200.0	nM	5.09	Cytotoxicity against african green monkey Vero cells after 48 hrs by Neutral red...	19658408
BT-549	IC50	=	11200.0	nM	4.95	Cytotoxicity against human BT549 cells after 48 hrs by Neutral red assay	19658408
SK-MEL	IC50	=	15300.0	nM	4.82	Cytotoxicity against human SK-MEL cells after 48 hrs by Neutral red assay	19658408

PubMed	DOI	Target Context	# Activities
15497961	10.1021/np0498354	Mycobacterium tuberculosis	2
15497961	10.1021/np0498354	MCF7	1
15497961	10.1021/np0498354	HT-29	1
15497961	10.1021/np0498354	HeLa	1
15497961	10.1021/np0498354	KB	1
10543894	10.1021/np9900932	NON-PROTEIN TARGET	1
19658408	10.1021/np900326a	SK-OV-3	1
19658408	10.1021/np900326a	SK-MEL	1
19658408	10.1021/np900326a	BT-549	1
19658408	10.1021/np900326a	Vero	1
19658408	10.1021/np900326a	Staphylococcus aureus	1
19658408	10.1021/np900326a	Mycobacterium intracellulare	1
22928967	10.1021/np300211x	Endothelial PAS domain-containing protein 1	1
24775915	10.1016/j.bmc.2014.03.046	Nuclear factor NF-kappa-B complex	1

Data from ChEMBL 36 via Core Engine