Compound Detail

CHEMBL1766005

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COC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1766005
Phase	Preclinical
Structure Type	MOL
InChI Key	MTHVGGMOKYRPIO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

399.5

MW (Da)

5.57

ALogP

HBA

HBD

56.1

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 13 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 26A1 CHEMBL5141	IC50	8.52	8.32	3.0	5
Cytochrome P450 2D6 CHEMBL289	IC50	6.22	6.22	600.0	2
Cytochrome P450 1A2 CHEMBL3356	IC50	5.92	5.92	1200.0	2
Cytochrome P450 2C9 CHEMBL3397	IC50	5.82	5.46	1500.0	2
Cytochrome P450 2C19 CHEMBL3622	IC50	5.82	5.82	1500.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.1	5.1	8000.0	1

Parameter	Value	Units	Species
T1/2	5.0	hr	Homo sapiens
T1/2	5.1	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 26A1	IC50	=	3.0	nM	8.52	Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA after 1 hr by...	21428449
Cytochrome P450 26A1	IC50	=	3.0	nM	8.52	Inhibition of human CYP26A1 assessed using [11,12-3H]ATRA as substrate by scinti...	21838328
Cytochrome P450 26A1	IC50	=	3.0	nM	8.52	Inhibition of CYP26 in human liver microsomes	21838328
Cytochrome P450 26A1	IC50	=	3.0	nM	8.52	Inhibition of CYP26A1 (unknown origin)	26365710
Cytochrome P450 26A1	IC50	=	30.0	nM	7.52	Inhibition of CYP26A1 (unknown origin)	30108886
Cytochrome P450 2D6	IC50	=	600.0	nM	6.22	Inhibition of CYP2D6 in human liver microsomes	21428449
Cytochrome P450 2D6	IC50	=	600.0	nM	6.22	Inhibition of CYP2D6 in human liver microsomes	21838328
Cytochrome P450 1A2	IC50	=	1200.0	nM	5.92	Inhibition of CYP1A2 in human liver microsomes	21428449
Cytochrome P450 1A2	IC50	=	1200.0	nM	5.92	Inhibition of CYP1A2 in human liver microsomes	21838328
Cytochrome P450 2C9	IC50	=	1500.0	nM	5.82	Inhibition of CYP2C9 in human liver microsomes	21428449
Cytochrome P450 2C19	IC50	=	1500.0	nM	5.82	Inhibition of CYP2C19 in human liver microsomes	21838328
Cytochrome P450 3A4	IC50	=	8000.0	nM	5.1	Inhibition of CYP3A4 in human liver microsomes	21428449
Cytochrome P450 2C9	IC50	=	8000.0	nM	5.1	Inhibition of CYP2C9 in human liver microsomes	21838328

PubMed	DOI	Target Context	# Activities
21428449	10.1021/jm101583w	Unchecked	4
21838328	10.1021/jm200695m	Unchecked	4
21428449	10.1021/jm101583w	Cytochrome P450 2C19	2
21838328	10.1021/jm200695m	Cytochrome P450 2D6	2
21838328	10.1021/jm200695m	Cytochrome P450 2C19	2
21838328	10.1021/jm200695m	Cytochrome P450 2C9	2
21838328	10.1021/jm200695m	Cytochrome P450 3A4	2
21838328	10.1021/jm200695m	Cytochrome P450 1A2	2
21838328	10.1021/jm200695m	Cytochrome P450 26A1	2
21428449	10.1021/jm101583w	Cytochrome P450 2D6	2
21428449	10.1021/jm101583w	Cytochrome P450 2C9	2
21428449	10.1021/jm101583w	Cytochrome P450 3A4	2
21428449	10.1021/jm101583w	Cytochrome P450 1A2	2
21428449	10.1021/jm101583w	Salmonella typhimurium	2
21838328	10.1021/jm200695m	SH-SY5Y	1
26365710	10.1016/j.bmc.2015.08.019	Cytochrome P450 26A1	1
30108886	10.1039/C7MD00067G	Cytochrome P450 26A1	1
21838328	10.1021/jm200695m	Liver microsomes	1
21428449	10.1021/jm101583w	Cytochrome P450 26A1	1
21428449	10.1021/jm101583w	Liver microsomes	1

Data from ChEMBL 36 via Core Engine