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Compound Detail

CHEMBL232656

BX 471 FREE BASE
🧪 Phase II
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🧪 Phase II
C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL232656
Name BX 471 FREE BASE
Phase Phase II
Structure Type MOL
InChI Key XQYASZNUFDVMFH-CQSZACIVSA-N

Known Names

BX-741
7
Targets
19
Activities
3
Assay Types
15
PK Parameters
20
Publications
1
Known Names

Molecular Properties

434.9
MW (Da)
3.08
ALogP
4
HBA
2
HBD
87.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Unknown

Extended Properties

Molecular Formula C21H24ClFN4O3
MW 434.90
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -2.03

Activity Summary

IC50 15 meas. best 8.96
Kd 3 meas. best 9.0
Ki 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 1
CHEMBL2413
 Kd 9.0 9.0 1.0 1
C-C chemokine receptor type 1
CHEMBL2413
 Ki 9.0 9.0 1.0 1
C-C chemokine receptor type 1
CHEMBL2413
 IC50 8.96 8.2156 1.1 9
Unchecked
CHEMBL612545
 IC50 7.4 7.4 40.0 1
C-C chemokine receptor type 1
CHEMBL5499
 IC50 7.23 7.23 59.0 1
Unchecked
CHEMBL612545
 Kd 6.92 6.92 121.0 1
C-C chemokine receptor type 1
CHEMBL3872
 Kd 6.7 6.7 200.0 1
C-C chemokine receptor type 1
CHEMBL3872
 IC50 6.21 6.21 615.0 1
G-protein coupled receptor 35
CHEMBL1293267
 IC50 5.97 5.97 1070.0 1
Psychosine receptor
CHEMBL3714081
 IC50 5.62 5.62 2373.8 1
N-formyl peptide receptor 3
CHEMBL5646
 IC50 5.42 5.42 3835.1 1

Pharmacokinetic Data

Parameter Value Units Species
CL 16.0 mL.min-1.kg-1 Homo sapiens
CL 62.0 mL.min-1.kg-1 Rattus norvegicus
CL 28.0 mL.min-1.kg-1 Canis lupus familiaris
CL 42.0 mL.min-1.kg-1 Macaca fascicularis
CL 1.7 mL.min-1.kg-1 Canis lupus familiaris
CL 8.9 mL.min-1.kg-1 Macaca fascicularis
CL 33.0 mL.min-1.kg-1 Rattus norvegicus
CL 21.0 mL.min-1.g-1 Homo sapiens
F - % Canis lupus familiaris
F - % Macaca fascicularis
F 2.0 % Rattus norvegicus
T1/2 4.0 hr Canis lupus familiaris
T1/2 0.8 hr Macaca fascicularis
T1/2 0.7 hr Rattus norvegicus
T1/2 2.3 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 1 Ki = 1.0 nM 9.0 Binding affinity to CCR1 22931505
C-C chemokine receptor type 1 Kd = 1.0 nM 9.0 Binding affinity to human CCR1 by radioligand binding assay 22931505
C-C chemokine receptor type 1 IC50 = 1.1 nM 8.96 Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of chemot... 30455146
C-C chemokine receptor type 1 IC50 = 1.3 nM 8.89 Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adhere... 30455146
C-C chemokine receptor type 1 IC50 = 1.5 nM 8.82 Antagonist activity at human CCR1 in THP1 cells assessed as inhibition of MIP-1-... 19183043
C-C chemokine receptor type 1 IC50 = 5.5 nM 8.26 Displacement of [125I]MIP-1-alpha from human recombinant CCR1 expressed in HEK29... 19183043
C-C chemokine receptor type 1 IC50 = 10.0 nM 8.0 Inhibition of human recombinant CCR1 28165741
C-C chemokine receptor type 1 IC50 = 10.0 nM 8.0 Inhibition of human wild type CCR1 28165741
C-C chemokine receptor type 1 IC50 = 18.0 nM 7.75 Antagonist activity against human CCR1 receptor expressed in THP1 cells assessed... 17446072
C-C chemokine receptor type 1 IC50 = 18.0 nM 7.75 Antagonist activity at human CCR1 expressed in THP1 cells assessed as effect on ... 17446072
C-C chemokine receptor type 1 IC50 = 31.0 nM 7.51 Binding Affinity at CCL3 17383873
Unchecked IC50 = 40.0 nM 7.4 Activity at CCL3 by chemotaxis assay 17383873
C-C chemokine receptor type 1 IC50 = 59.0 nM 7.23 Binding affinity at rat CCR1 17446072
Unchecked Kd = 121.0 nM 6.92 Binding affinity to rat CCR1 by radioligand binding assay 22931505
C-C chemokine receptor type 1 Kd = 200.0 nM 6.7 Binding affinity to mouse CCR1 by radioligand binding assay 22931505
C-C chemokine receptor type 1 IC50 = 615.0 nM 6.21 Binding affinity at mouse CCR1 17446072
G-protein coupled receptor 35 IC50 = 1069.98 nM 5.97 GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR35 -
Psychosine receptor IC50 = 2373.76 nM 5.62 GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR65 -
N-formyl peptide receptor 3 IC50 = 3835.13 nM 5.42 GPCR PRESTO-Tango dose-response in antagonist mode with target: FPR3 -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5058577 U2OS 304
- 10.6019/CHEMBL5724801 HEK-293T 304
- 10.6019/CHEMBL5724801 U2OS 304
- 10.6019/CHEMBL5724801 Fibroblast 304
- 10.6019/CHEMBL5058577 HEK-293T 304
- 10.6019/CHEMBL5058577 Fibroblast 304
- 10.6019/CHEMBL5058564 Fibroblast 10
- 10.6019/CHEMBL5058564 HEK-293T 8
- 10.6019/CHEMBL5058564 U2OS 6
- 10.6019/CHEMBL5209801 N-formyl peptide receptor 2 5
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 5
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 5
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 5
- 10.6019/CHEMBL5209801 Sphingosine 1-phosphate receptor 1 5
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 5
- 10.6019/CHEMBL5209801 CX3C chemokine receptor 1 5
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 5
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 5
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 5
- 10.6019/CHEMBL5209801 Glucagon-like peptide 1 receptor 5

Data from ChEMBL 36 via Core Engine