Compound Detail

CHEMBL4278041

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C=C1C(=O)O[C@H]2[C@H]1CC/C(Cn1cc(C(=O)OCc3ccc([N+](=O)[O-])cc3)nn1)=C\CC[C@@]1(C)O[C@@H]21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4278041
Phase	Preclinical
Structure Type	MOL
InChI Key	UROQQMHVVMNRRL-UTBWARILSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

494.5

MW (Da)

3.30

ALogP

HBA

HBD

139.0

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	5.77	5.77	1700.0	1
U-87 MG CHEMBL614247	IC50	5.7	5.7	1990.0	1
PANC-1 CHEMBL614139	IC50	5.61	5.61	2480.0	1
A549 CHEMBL392	IC50	5.56	5.56	2730.0	1
Bel-7402 CHEMBL614279	IC50	5.43	5.43	3730.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	1700.0	nM	5.77	Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay	30006167
U-87 MG	IC50	=	1990.0	nM	5.7	Antiproliferative activity against human U87 cells after 72 hrs by MTT assay	30006167
PANC-1	IC50	=	2480.0	nM	5.61	Antiproliferative activity against human PANC1 cells after 72 hrs by MTT assay	30006167
A549	IC50	=	2730.0	nM	5.56	Antiproliferative activity against human A549 cells after 72 hrs by MTT assay	30006167
Bel-7402	IC50	=	3730.0	nM	5.43	Antiproliferative activity against human Bel7402 cells after 72 hrs by MTT assay	30006167

PubMed	DOI	Target Context	# Activities
30006167	10.1016/j.ejmech.2018.06.058	Bel-7402	1
30006167	10.1016/j.ejmech.2018.06.058	HCT-116	1
30006167	10.1016/j.ejmech.2018.06.058	PANC-1	1
30006167	10.1016/j.ejmech.2018.06.058	A549	1
30006167	10.1016/j.ejmech.2018.06.058	U-87 MG	1

Data from ChEMBL 36 via Core Engine