Compound Detail

CHEMBL78535

ANCRIVIROC

🧪 Phase II

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🧪 Phase II

CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL78535
Name	ANCRIVIROC
Phase	Phase II
Structure Type	MOL
InChI Key	ZGDKVKUWTCGYOA-URGPHPNLSA-N

Known Names

Ancriviroc SCH-351125 SCH351125

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

557.5

MW (Da)

4.85

ALogP

HBA

HBD

72.1

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

USAN Stem	-vir-; -vir-
USAN Year	2005

Extended Properties

Molecular Formula	C28H37BrN4O3
MW	557.53
Aromatic Rings	2
Heavy Atoms	36
NP-Likeness	-0.46

Activity Summary

IC50 4 meas. best 9.22

Ki 4 meas. best 8.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus 1 CHEMBL378	IC50	9.22	9.22	0.6	2
U-87 MG CHEMBL614247	IC50	9.22	9.22	0.6	1
C-C chemokine receptor type 5 CHEMBL274	Ki	8.7	8.6867	2.0	3
C-C chemokine receptor type 5 CHEMBL3676	Ki	8.68	8.68	2.1	1
Unchecked CHEMBL612545	IC50	7.8	7.8	16.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	6.5	ug hr uM-1	Rattus norvegicus
AUC	15.0	-	-
AUC	6.9	hr	Cercopithecidae
AUC	6500000.0	ng.hr.mL-1	Rattus norvegicus
AUC	13000.0	ng.hr.mL-1	Rattus norvegicus
AUC	7400.0	ng.hr.mL-1	Simiiformes
AUC	2800.0	ng.hr.mL-1	Canis lupus familiaris
AUC	1400.0	ng.hr.mL-1	Rattus norvegicus
AUC	420.0	ng.hr.mL-1	Simiiformes
AUC	580.0	ng.hr.mL-1	Canis lupus familiaris
CL	12.8	mL.min-1.kg-1	-
CL	4.28	mL.min-1.kg-1	Cercopithecidae
Cmax	2500.0	nM	-
Cmax	760.0	nM	Cercopithecidae
F	63.0	%	-
F	52.0	%	Cercopithecidae
T1/2	5.4	hr	-
T1/2	6.0	hr	Cercopithecidae
T1/2	5.0	hr	Rattus norvegicus
T1/2	6.0	hr	Simiiformes
T1/2	10.0	hr	Canis lupus familiaris
T1/2	8.2	hr	Rattus norvegicus
T1/2	3.9	hr	Simiiformes
T1/2	7.7	hr	Canis lupus familiaris
Tmax	0.5	hr	-
Tmax	2.0	hr	Cercopithecidae

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
U-87 MG	IC50	=	0.6	nM	9.22	Concentration required to inhibit the entry of HIV-1 reporter virus (ADA) into U...	12086500
Human immunodeficiency virus 1	IC50	=	0.6	nM	9.22	Concentration required to inhibit the entry of HIV-1 reporter virus [ADA] into U...	11585437
Human immunodeficiency virus 1	IC50	=	0.6	nM	9.22	Antiviral activity against Human immunodeficiency virus 1 ADA	22931505
C-C chemokine receptor type 5	Ki	=	2.0	nM	8.7	Binding affinity to CCR5	22931505
C-C chemokine receptor type 5	Ki	=	2.1	nM	8.68	Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 ...	12086500
C-C chemokine receptor type 5	Ki	=	2.1	nM	8.68	Inhibition of RANTES binding to C-C chemokine receptor type 5	11585437
C-C chemokine receptor type 5	Ki	=	2.1	nM	8.68	Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)	14521412
Unchecked	IC50	=	16.0	nM	7.8	Binding affinity to CXCR4-Y251A mutant (unknown origin) assessed as dissociation...	28165741

Literature References

PubMed	DOI	Target Context	# Activities
12086500	10.1021/jm0200815	ADMET	7
12086500	10.1021/jm0200815	Monkey	7
11585437	10.1021/jm015526o	Rattus norvegicus	6
11585437	10.1021/jm015526o	ADMET	5
11585437	10.1021/jm015526o	Canis familiaris	5
15115380	10.1021/jm0304515	ADMET	5
10956201	10.1021/jm000098s	Retinoic acid receptor beta	2
10956201	10.1021/jm000098s	Retinoic acid receptor gamma	2
10956201	10.1021/jm000098s	Retinoic acid receptor alpha	2
28165741	10.1021/acs.jmedchem.6b01309	Unchecked	1
-	10.6019/CHEMBL3301361	No relevant target	1
22931505	10.1021/jm300682j	No relevant target	1
22931505	10.1021/jm300682j	C-C chemokine receptor type 5	1
22931505	10.1021/jm300682j	Human immunodeficiency virus 1	1
14521412	10.1021/jm030265z	C-C chemokine receptor type 5	1
11585437	10.1021/jm015526o	Human immunodeficiency virus 1	1
11585437	10.1021/jm015526o	C-C chemokine receptor type 5	1
12086500	10.1021/jm0200815	Rattus norvegicus	1
12086500	10.1021/jm0200815	U-87 MG	1
12086500	10.1021/jm0200815	C-C chemokine receptor type 5	1

Data from ChEMBL 36 via Core Engine