Compound Detail

CHEMBL1970422

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CCCC/N=C/[C@]12CCC(O)CC1(O)CCC1[C@@H]2CC[C@]2(C)[C@H](C3C=CC(=O)O3)CCC12O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1970422
Phase	Preclinical
Structure Type	MOL
InChI Key	GUUQBVHAKHDDDB-BCJSKJLHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

459.6

MW (Da)

3.57

ALogP

HBA

HBD

99.3

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

EC50 8 meas. best 6.69

IC50 3 meas. best 6.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.69	6.58	203.0	4
BJ CHEMBL614358	EC50	6.49	6.1575	321.0	4
Unchecked CHEMBL612545	IC50	6.47	6.035	340.0	2
Krueppel-like factor 5 CHEMBL1293249	IC50	5.69	5.69	2022.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	203.0	nM	6.69	PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi...	-
Unchecked	EC50	=	238.0	nM	6.62	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o...	-
Unchecked	EC50	=	263.0	nM	6.58	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o...	-
BJ	EC50	=	321.0	nM	6.49	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	IC50	=	340.0	nM	6.47	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c...	-
Unchecked	EC50	=	372.0	nM	6.43	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
BJ	EC50	=	450.0	nM	6.35	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound...	-
BJ	EC50	=	538.0	nM	6.27	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-
Krueppel-like factor 5	IC50	=	2022.0	nM	5.69	PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc...	-
Unchecked	IC50	=	2490.0	nM	5.6	PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel...	-
BJ	EC50	=	3006.0	nM	5.52	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-

Data from ChEMBL 36 via Core Engine