Compound Detail

CHEMBL5079947

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C/C(O)=C(\C#N)C(=O)Nc1cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc2c(F)cccc2F)cc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5079947
Phase	Preclinical
Structure Type	MOL
InChI Key	BIDNHWHAWYEYKL-JMZICWNOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

487.4

MW (Da)

4.98

ALogP

HBA

HBD

111.5

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 8.11

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Raji CHEMBL614628	IC50	8.11	8.11	7.7	1
Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966	IC50	7.8	7.8	16.0	1
HL-60 CHEMBL383	IC50	7.7	7.7	20.0	1
SU-DHL-6 CHEMBL4296496	IC50	7.7	7.7	20.0	1
SUD4 CHEMBL613711	IC50	7.7	7.7	20.0	1
MV4-11 CHEMBL613835	IC50	7.7	7.7	20.0	1
HEL CHEMBL613888	IC50	7.7	7.7	20.0	1
THP-1 CHEMBL614245	IC50	7.7	7.7	20.0	1
Daudi CHEMBL614281	IC50	7.7	7.7	20.0	1
L02 CHEMBL4296457	IC50	6.29	6.29	517.8	1

Parameter	Value	Units	Species
AUC	31644.0	ng.hr.mL-1	Rattus norvegicus
AUC	29535.0	ng.hr.mL-1	Rattus norvegicus
CL	1.3	mL.min-1.kg-1	Homo sapiens
CL	29.0	mL.min-1.kg-1	Rattus norvegicus
CL	11.0	mL.min-1.kg-1	Mus musculus
CL	10.0	mL.min-1.kg-1	Rattus norvegicus
CL	10.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	2599.72	nM	Rattus norvegicus
F	31.1	%	Rattus norvegicus
T1/2	23.1	hr	Homo sapiens
T1/2	1.427	hr	Rattus norvegicus
T1/2	8.25	hr	Mus musculus
T1/2	7.1	hr	Rattus norvegicus
T1/2	10.1	hr	Rattus norvegicus
Tmax	18.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Raji	IC50	=	7.7	nM	8.11	Antiproliferative activity against human Raji cells assessed as cell growth inhi...	34905371
Dihydroorotate dehydrogenase (quinone), mitochondrial	IC50	=	16.0	nM	7.8	Inhibition of human DHODH using dihydroorotate substrate preincubated for 30 min...	34905371
THP-1	IC50	=	20.0	nM	7.7	Antiproliferative activity against human THP-1 cells assessed as cell growth inh...	34905371
MV4-11	IC50	=	20.0	nM	7.7	Antiproliferative activity against human MV4-11 cells assessed as cell growth in...	34905371
HL-60	IC50	=	20.0	nM	7.7	Antiproliferative activity against human HL-60 cells assessed as cell growth inh...	34905371
HEL	IC50	=	20.0	nM	7.7	Antiproliferative activity against human HEL cells assessed as cell growth inhib...	34905371
SUD4	IC50	=	20.0	nM	7.7	Antiproliferative activity against human SU-DHL-4 cells assessed as cell growth ...	34905371
SU-DHL-6	IC50	=	20.0	nM	7.7	Antiproliferative activity against human SU-DHL-6 cells assessed as cell growth ...	34905371
Daudi	IC50	=	20.0	nM	7.7	Antiproliferative activity against human Daudi cells assessed as cell growth inh...	34905371
L02	IC50	=	517.8	nM	6.29	Cytotoxicity against human L02 cells assessed as cell growth inhibition incubate...	34905371

PubMed	DOI	Target Context	# Activities
34905371	10.1021/acs.jmedchem.1c01711	ADMET	34
34905371	10.1021/acs.jmedchem.1c01711	Raji	15
34905371	10.1021/acs.jmedchem.1c01711	Mus musculus	5
34905371	10.1021/acs.jmedchem.1c01711	Dihydroorotate dehydrogenase (quinone), mitochondrial	3
34905371	10.1021/acs.jmedchem.1c01711	No relevant target	1
34905371	10.1021/acs.jmedchem.1c01711	L02	1
34905371	10.1021/acs.jmedchem.1c01711	THP-1	1
34905371	10.1021/acs.jmedchem.1c01711	MV4-11	1
34905371	10.1021/acs.jmedchem.1c01711	HL-60	1
34905371	10.1021/acs.jmedchem.1c01711	HEL	1
34905371	10.1021/acs.jmedchem.1c01711	SUD4	1
34905371	10.1021/acs.jmedchem.1c01711	SU-DHL-6	1
34905371	10.1021/acs.jmedchem.1c01711	Daudi	1

Data from ChEMBL 36 via Core Engine