Compound Detail

CHEMBL3785790

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C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C/C(=C\c6ccccc6[N+](=O)[O-])C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3785790
Phase	Preclinical
Structure Type	MOL
InChI Key	PQGQRYQSZOGJIE-NYVGUVFVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

587.8

MW (Da)

8.90

ALogP

HBA

HBD

97.5

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.96	5.63	1100.0	2
A549 CHEMBL392	IC50	5.19	5.19	6400.0	1
MCF7 CHEMBL387	IC50	4.52	4.52	30000.0	1
ADMET CHEMBL612558	IC50	4.36	4.36	44000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	1100.0	nM	5.96	Cytotoxicity against human THP1 cells after 48 hrs by MTT assay	26854375
NON-PROTEIN TARGET	IC50	=	5000.0	nM	5.3	Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay	26854375
A549	IC50	=	6400.0	nM	5.19	Cytotoxicity against human A549 cells after 48 hrs by MTT assay	26854375
MCF7	IC50	=	30000.0	nM	4.52	Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay	26854375
ADMET	IC50	=	44000.0	nM	4.36	Cytotoxicity against human FR2 cells after 48 hrs by MTT assay	26854375

PubMed	DOI	Target Context	# Activities
26854375	10.1016/j.ejmech.2016.01.026	NON-PROTEIN TARGET	4
26854375	10.1016/j.ejmech.2016.01.026	A549	2
26854375	10.1016/j.ejmech.2016.01.026	MCF7	2
26854375	10.1016/j.ejmech.2016.01.026	ADMET	2

Data from ChEMBL 36 via Core Engine