Compound Detail

CHEMBL5590945

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CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](OC(=O)CNC(=O)CCCCCCCNc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)c3)c2C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5590945
Phase	Preclinical
Structure Type	MOL
InChI Key	IMSHLNFAJFWXGN-LVSLSUPGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

905.0

MW (Da)

5.74

ALogP

HBA

HBD

223.9

PSA (Å²)

0.06

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 7.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SiHa CHEMBL612542	IC50	7.3	7.3	50.0	1
C-33-A CHEMBL2366313	IC50	7.16	7.16	70.0	1
HeLa CHEMBL399	IC50	7.1	7.1	80.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SiHa	IC50	=	50.0	nM	7.3	Antiproliferative activity against human SiHa cells assessed as reduction in cel...	38861809
C-33-A	IC50	=	70.0	nM	7.16	Antiproliferative activity against human C-33-A cells assessed as reduction in c...	38861809
HeLa	IC50	=	80.0	nM	7.1	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	38861809

PubMed	DOI	Target Context	# Activities
38861809	10.1016/j.ejmech.2024.116572	SiHa	94
38861809	10.1016/j.ejmech.2024.116572	Unchecked	14
38861809	10.1016/j.ejmech.2024.116572	ADMET	2
38861809	10.1016/j.ejmech.2024.116572	Serine/threonine-protein kinase mTOR	1
38861809	10.1016/j.ejmech.2024.116572	Serine/threonine-protein kinase AKT	1
38861809	10.1016/j.ejmech.2024.116572	HeLa	1
38861809	10.1016/j.ejmech.2024.116572	C-33-A	1

Data from ChEMBL 36 via Core Engine