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Compound Detail

CHEMBL535607

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

Basic Information

ChEMBL ID CHEMBL535607
Name BX 471
Phase Phase II
Structure Type MOL
InChI Key FRUCNQBAWUHKLS-PFEQFJNWSA-N
Parent Compound CHEMBL232656
Active Moiety CHEMBL232656

Known Names

BAY-86-5047 BAY-865047 BAY86-5047 Bx 471 Bx-471 Zk-811752 ZK811752
2
Targets
5
Activities
1
Assay Types
4
PK Parameters
2
Publications
7
Known Names
1
Indications

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 C21H25Cl2FN4O3
MW 471.36
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -2.03

Indications

Endometriosis

Activity Summary

IC50 5 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 1
CHEMBL2413
 IC50 9.4 7.9225 0.4 4
C-C chemokine receptor type 1
CHEMBL3872
 IC50 5.82 5.82 1500.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 139.0 ng.hr.mL-1 Rattus norvegicus
Cmax 400.0 nM Rattus norvegicus
F 100.0 % Rattus norvegicus
T1/2 1.9 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 1 IC50 = 0.4 nM 9.4 Antagonistic activity at human CCR1 by inhibition of MIP-1alpha induced calcium ... 16198561
C-C chemokine receptor type 1 IC50 = 2.36 nM 8.63 Inhibitory effect on transwell chemotaxis induced by 1 nM MIP-1alpha in mouse pr... 16198561
C-C chemokine receptor type 1 IC50 = 40.0 nM 7.4 Antagonistic activity at human CCR1 in CHO-K1 cells 16198561
C-C chemokine receptor type 1 IC50 = 550.0 nM 6.26 Antagonistic activity at rat CCR1 in CHO-K1 cells 16198561
C-C chemokine receptor type 1 IC50 = 1500.0 nM 5.82 Antagonistic activity at mouse CCR1 in CHO-K1 cells 16198561

Literature References

PubMed DOI Target Context # Activities
16198561 10.1016/j.bmcl.2005.08.057 C-C chemokine receptor type 1 5
16198561 10.1016/j.bmcl.2005.08.057 Rattus norvegicus 4

Data from ChEMBL 36 via Core Engine