Compound Detail

CHEMBL4546759

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C[C@H]1[C@H](C)CC[C@]2(C(=O)NCc3cn(-c4ccccc4Cl)nn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4546759
Phase	Preclinical
Structure Type	MOL
InChI Key	ZYUQPXHMDQMCCB-RMWWRFRYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

679.4

MW (Da)

6.50

ALogP

HBA

HBD

120.5

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.97

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.97	5.41	1060.0	2
A549 CHEMBL392	IC50	5.03	5.03	9240.0	1
T-24 CHEMBL614774	IC50	5.02	5.02	9610.0	1
NCI-H460 CHEMBL396	IC50	4.93	4.93	11740.0	1
HepG2 CHEMBL395	IC50	4.9	4.9	12660.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	1060.0	nM	5.97	Inhibition of NFkappaB (unknown origin) expressed in human A549 cells co-transfe...	31057738
A549	IC50	=	9240.0	nM	5.03	Cytotoxicity against human A549 cells after 48 hrs by MTT assay	31057738
T-24	IC50	=	9610.0	nM	5.02	Cytotoxicity against human T24 cells after 48 hrs by MTT assay	31057738
NCI-H460	IC50	=	11740.0	nM	4.93	Cytotoxicity against human NCI-H460 cells after 48 hrs by MTT assay	31057738
HepG2	IC50	=	12660.0	nM	4.9	Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay	31057738
Unchecked	IC50	=	13990.0	nM	4.85	Cytotoxicity against human NCI-H460/DOX cells after 48 hrs by MTT assay	31057738

PubMed	DOI	Target Context	# Activities
31057738	10.1039/C8MD00620B	Unchecked	3
31057738	10.1039/C8MD00620B	A549	2
31057738	10.1039/C8MD00620B	HepG2	1
31057738	10.1039/C8MD00620B	T-24	1
31057738	10.1039/C8MD00620B	NCI-H460	1
31057738	10.1039/C8MD00620B	L02	1

Data from ChEMBL 36 via Core Engine