Compound Detail

CHEMBL4282461

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C=C1C(=O)O[C@H]2[C@H]1CC/C(Cn1cc(CNC(=O)/C=C/c3ccccc3)nn1)=C\CC[C@@]1(C)O[C@@H]21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4282461
Phase	Preclinical
Structure Type	MOL
InChI Key	SOAATGVSBYXULL-SLJYEFRKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

474.6

MW (Da)

3.36

ALogP

HBA

HBD

98.6

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.87

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	5.87	5.87	1340.0	1
U-87 MG CHEMBL614247	IC50	5.53	5.53	2940.0	1
PANC-1 CHEMBL614139	IC50	5.44	5.44	3630.0	1
A549 CHEMBL392	IC50	5.15	5.15	7050.0	1
Bel-7402 CHEMBL614279	IC50	5.04	5.04	9160.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	1340.0	nM	5.87	Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay	30006167
U-87 MG	IC50	=	2940.0	nM	5.53	Antiproliferative activity against human U87 cells after 72 hrs by MTT assay	30006167
PANC-1	IC50	=	3630.0	nM	5.44	Antiproliferative activity against human PANC1 cells after 72 hrs by MTT assay	30006167
A549	IC50	=	7050.0	nM	5.15	Antiproliferative activity against human A549 cells after 72 hrs by MTT assay	30006167
Bel-7402	IC50	=	9160.0	nM	5.04	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