Compound Detail

CHEMBL5076703

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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)cccc2Cl)cc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5076703
Phase	Preclinical
Structure Type	MOL
InChI Key	GACBNYNTXZICHR-JMZICWNOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

503.8

MW (Da)

5.49

ALogP

HBA

HBD

111.5

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 8.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966	IC50	8.16	8.16	6.9	1
Raji CHEMBL614628	IC50	7.86	7.86	13.7	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	511.1	1

Parameter	Value	Units	Species
AUC	21484.0	ng.hr.mL-1	Rattus norvegicus
AUC	21112.0	ng.hr.mL-1	Rattus norvegicus
CL	12.5	mL.min-1.kg-1	Homo sapiens
CL	53.8	mL.min-1.kg-1	Rattus norvegicus
CL	37.0	mL.min-1.kg-1	Mus musculus
CL	5.0	mL.min-1.kg-1	Rattus norvegicus
CL	11.67	mL.min-1.kg-1	Rattus norvegicus
Cmax	2627.97	nM	Rattus norvegicus
F	32.8	%	Rattus norvegicus
T1/2	2.31	hr	Homo sapiens
T1/2	0.77	hr	Rattus norvegicus
T1/2	2.458	hr	Mus musculus
T1/2	4.6	hr	Rattus norvegicus
T1/2	8.7	hr	Rattus norvegicus
Tmax	12.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydroorotate dehydrogenase (quinone), mitochondrial	IC50	=	6.9	nM	8.16	Inhibition of human DHODH using dihydroorotate substrate preincubated for 30 min...	34905371
Raji	IC50	=	13.7	nM	7.86	Antiproliferative activity against human Raji cells assessed as cell growth inhi...	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	=	511.1	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	30
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	Raji	2
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