Compound Detail

CHEMBL481608

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C=CCN(C)Cc1ccc(-c2ccc(C(=O)c3ccc(Br)cc3)cc2)cc1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL481608
Phase	Preclinical
Structure Type	MOL
InChI Key	MCMDJJBPNGLKKM-UHFFFAOYSA-N
Parent Compound	CHEMBL65230
Active Moiety	CHEMBL65230

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

420.4

MW (Da)

5.96

ALogP

HBA

HBD

20.3

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C24H23BrClNO
MW	456.81
Aromatic Rings	3
Heavy Atoms	27
NP-Likeness	-0.79

Activity Summary

IC50 16 meas. best 8.1

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Lanosterol synthase CHEMBL3593	IC50	8.1	7.35	8.0	2
Unchecked CHEMBL612545	IC50	7.3	6.76	50.0	2
Cycloartenol synthase CHEMBL5356	IC50	6.6	6.6	250.0	1
Lanosterol synthase ERG7 CHEMBL5355	IC50	6.5	6.5	320.0	1
KB CHEMBL398	IC50	5.69	5.69	2030.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.64	5.0225	2300.0	4
HeLa CHEMBL399	IC50	5.57	5.57	2690.0	1
Caco-2 CHEMBL614058	IC50	5.42	5.42	3810.0	1
LNCaP CHEMBL612518	IC50	5.29	5.29	5070.0	1
A549 CHEMBL392	IC50	5.21	5.21	6190.0	1
MCF7 CHEMBL387	IC50	4.59	4.59	25700.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Lanosterol synthase	IC50	=	8.0	nM	8.1	Inhibition of human liver microsome 2,3-OSC after 1 hr by Silica gel plate phosp...	22533316
Unchecked	IC50	=	50.0	nM	7.3	Inhibition of Pneumocystis carinii OSC expressed in Saccharomyces cerevisiae SMY...	19119009
Cycloartenol synthase	IC50	=	250.0	nM	6.6	Inhibition of Arabidopsis thaliana cycloartenol synthase expressed in Saccharomy...	19119009
Lanosterol synthase	IC50	=	250.0	nM	6.6	Inhibition of human OSC expressed in Saccharomyces cerevisiae SMY8	19119009
Lanosterol synthase ERG7	IC50	=	320.0	nM	6.5	Inhibition of yeast OSC expressed in Saccharomyces cerevisiae SMY8	19119009
Unchecked	IC50	=	600.0	nM	6.22	Inhibition of Trypanosoma cruzi OSC expressed in Saccharomyces cerevisiae SMY8	19119009
KB	IC50	=	2030.0	nM	5.69	Cytotoxicity against human KB cells after 72 hrs by MTT assay	22533316
NON-PROTEIN TARGET	IC50	=	2300.0	nM	5.64	Cytotoxicity against human LN18 cells assessed as reduction in cell survival aft...	22533316
HeLa	IC50	=	2690.0	nM	5.57	Cytotoxicity against human HeLa cells after 72 hrs by MTT assay	22533316
Caco-2	IC50	=	3810.0	nM	5.42	Cytotoxicity against human Caco2 cells after 72 hrs by MTT assay	22533316
LNCaP	IC50	=	5070.0	nM	5.29	Cytotoxicity against human LNCAP cells after 72 hrs by MTT assay	22533316
A549	IC50	=	6190.0	nM	5.21	Cytotoxicity against human A549 cells after 72 hrs by MTT assay	22533316
NON-PROTEIN TARGET	IC50	=	13900.0	nM	4.86	Cytotoxicity against human Me300 cells after 72 hrs by MTT assay	22533316
NON-PROTEIN TARGET	IC50	=	14400.0	nM	4.84	Cytotoxicity against human LNZ308 cells after 72 hrs by MTT assay	22533316
NON-PROTEIN TARGET	IC50	=	17900.0	nM	4.75	Cytotoxicity against human LN229 cells assessed as reduction in cell survival af...	22533316
MCF7	IC50	=	25700.0	nM	4.59	Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay	22533316

Literature References

PubMed	DOI	Target Context	# Activities
19119009	10.1016/j.bmcl.2008.12.040	Unchecked	23
22533316	10.1021/jm300256z	NON-PROTEIN TARGET	7
22533316	10.1021/jm300256z	ADMET	5
22533316	10.1021/jm300256z	No relevant target	3
22533316	10.1021/jm300256z	LN-18	1
22533316	10.1021/jm300256z	Lanosterol synthase	1
22533316	10.1021/jm300256z	A549	1
22533316	10.1021/jm300256z	Caco-2	1
22533316	10.1021/jm300256z	HeLa	1
22533316	10.1021/jm300256z	KB	1
22533316	10.1021/jm300256z	LNCaP	1
22533316	10.1021/jm300256z	MCF7	1
22533316	10.1021/jm300256z	OVCAR	1
22533316	10.1021/jm300256z	LN-229	1
19119009	10.1016/j.bmcl.2008.12.040	Lanosterol synthase ERG7	1
19119009	10.1016/j.bmcl.2008.12.040	Lanosterol synthase	1
19119009	10.1016/j.bmcl.2008.12.040	Cycloartenol synthase	1

Data from ChEMBL 36 via Core Engine