Compound Detail

CHEMBL1301125

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COC(=O)C[C@]1(C(=O)OC)CN(C#N)N(c2ccc(Cl)cc2)C12c1ccccc1-c1ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1301125
Phase	Preclinical
Structure Type	MOL
InChI Key	MELXVKLJUAWSEL-AREMUKBSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

487.9

MW (Da)

4.50

ALogP

HBA

HBD

82.9

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C27H22ClN3O4
MW	487.94
Aromatic Rings	3
Heavy Atoms	35
NP-Likeness	-0.12

Activity Summary

IC50 9 meas. best 6.47

EC50 8 meas. best 5.97

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sphingosine 1-phosphate receptor 4 CHEMBL3230	IC50	6.47	6.47	341.0	1
Unchecked CHEMBL612545	IC50	6.14	5.3967	730.0	3
BJ CHEMBL614358	EC50	5.97	5.6675	1070.0	4
Protein RecA CHEMBL1741171	EC50	5.75	5.75	1770.0	1
DNA damage-inducible transcript 3 protein CHEMBL2146304	IC50	5.67	5.67	2160.0	1
Heat shock factor protein 1 CHEMBL5313	EC50	5.56	5.56	2741.0	1
Neurotensin receptor type 1 CHEMBL4123	EC50	5.49	5.49	3270.0	1
Hexokinase HKDC1 CHEMBL1741200	IC50	5.47	5.47	3350.0	1
Unchecked CHEMBL612545	EC50	5.44	5.44	3625.0	1
Heat shock protein HSP 90-alpha CHEMBL3880	IC50	5.43	5.43	3752.0	1
X-box-binding protein 1 CHEMBL1741176	IC50	5.36	5.36	4380.0	1
Sphingosine 1-phosphate receptor 1 CHEMBL4333	IC50	5.27	5.27	5390.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sphingosine 1-phosphate receptor 4	IC50	=	341.0	nM	6.47	PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin...	-
Unchecked	IC50	=	730.0	nM	6.14	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce...	-
BJ	EC50	=	1070.0	nM	5.97	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound...	-
Protein RecA	EC50	=	1770.0	nM	5.75	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
DNA damage-inducible transcript 3 protein	IC50	=	2160.0	nM	5.67	PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator...	-
BJ	EC50	=	2702.0	nM	5.57	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-
BJ	EC50	=	2709.0	nM	5.57	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
BJ	EC50	=	2778.0	nM	5.56	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Heat shock factor protein 1	EC50	=	2741.0	nM	5.56	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
Neurotensin receptor type 1	EC50	=	3270.0	nM	5.49	PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Ag...	-
Hexokinase HKDC1	IC50	=	3350.0	nM	5.47	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ...	-
Unchecked	EC50	=	3625.0	nM	5.44	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Heat shock protein HSP 90-alpha	IC50	=	3752.0	nM	5.43	PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput s...	-
X-box-binding protein 1	IC50	=	4380.0	nM	5.36	PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)...	-
Unchecked	IC50	=	4430.0	nM	5.35	PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel...	-
Sphingosine 1-phosphate receptor 1	IC50	=	5390.0	nM	5.27	PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: C...	-
Unchecked	IC50	=	20100.0	nM	4.7	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c...	-

Data from ChEMBL 36 via Core Engine