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Compound Detail

CHEMBL3334824

BMS-817399
🧪 Phase II
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🧪 Phase II
CC(C)[C@@H](NC(=O)NCC(C)(C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3334824
Name BMS-817399
Phase Phase II
Structure Type MOL
InChI Key GTDPZONCGOCXOD-JPYJTQIMSA-N

Known Names

Bms-817399
2
Targets
15
Activities
1
Assay Types
5
PK Parameters
20
Publications
1
Known Names
1
Indications
1
Mechanisms

Molecular Properties

454.0
MW (Da)
2.88
ALogP
4
HBA
4
HBD
101.9
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Extended Properties

Molecular Formula C23H36ClN3O4
MW 454.01
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness -0.28

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
C-C chemokine receptor type 1 antagonist ANTAGONIST C-C chemokine receptor type 1 ✓ ✓

Indications

Arthritis, Rheumatoid

Activity Summary

IC50 15 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 1
CHEMBL2413
 IC50 9.0 8.2093 1.0 14
Chemokine (C-C motif) receptor 1
CHEMBL3334417
 IC50 6.2 6.2 635.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 79.0 % Mus musculus
F 46.0 % Rattus norvegicus
F 100.0 % Canis lupus familiaris
F 40.0 % Macaca fascicularis
Fu 0.19 - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 1 IC50 = 1.0 nM 9.0 Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells 25101488
C-C chemokine receptor type 1 IC50 = 1.5 nM 8.82 Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of chemot... 30455146
C-C chemokine receptor type 1 IC50 = 3.0 nM 8.52 Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adhere... 30455146
C-C chemokine receptor type 1 IC50 = 3.2 nM 8.49 Antagonist activity at CCR1 receptor in human THP1 cells assessed as inhibition ... 25101488
C-C chemokine receptor type 1 IC50 = 3.3 nM 8.48 Antagonist activity at CCR1 receptor in human THP1 cells assessed as inhibition ... 25101488
C-C chemokine receptor type 1 IC50 = 4.2 nM 8.38 Displacement of [125I]hMIP-1alpha from CCR1 in human PBMC 25101488
C-C chemokine receptor type 1 IC50 = 5.5 nM 8.26 Antagonist activity at CCR1 receptor in human THP1 cells assessed as inhibition ... 25101488
C-C chemokine receptor type 1 IC50 = 6.0 nM 8.22 Antagonist activity at CCR1 receptor in human THP1 cells assessed as inhibition ... 25101488
C-C chemokine receptor type 1 IC50 = 7.5 nM 8.12 Antagonist activity at CCR1 receptor in human THP1 cells assessed as inhibition ... 25101488
C-C chemokine receptor type 1 IC50 = 9.3 nM 8.03 Antagonist activity at CCR1 receptor in human THP1 cells assessed as inhibition ... 25101488
C-C chemokine receptor type 1 IC50 = 14.3 nM 7.84 Antagonist activity at CCR1 receptor in human THP1 cells assessed as inhibition ... 25101488
C-C chemokine receptor type 1 IC50 = 16.2 nM 7.79 Antagonist activity at CCR1 receptor in human THP1 cells assessed as inhibition ... 25101488
C-C chemokine receptor type 1 IC50 = 25.0 nM 7.6 Antagonist activity at CCR1 receptor in human whole blood assessed as blocked of... 25101488
C-C chemokine receptor type 1 IC50 = 42.0 nM 7.38 Antagonist activity at CCR1 receptor in human whole blood assessed as blocked of... 25101488
Chemokine (C-C motif) receptor 1 IC50 = 635.0 nM 6.2 Displacement of [125I]hMIP-1alpha from dog PBMC CCR1 25101488

Literature References

PubMed DOI Target Context # Activities
25101488 10.1021/jm5003167 C-C chemokine receptor type 1 13
25101488 10.1021/jm5003167 Unchecked 4
30455146 10.1016/j.bmcl.2018.11.015 C-C chemokine receptor type 1 2
25101488 10.1021/jm5003167 Liver microsome 2
25101488 10.1021/jm5003167 Serum 1
25101488 10.1021/jm5003167 Voltage-gated inwardly rectifying potassium channel KCNH2 1
25101488 10.1021/jm5003167 C-X-C chemokine receptor type 5 1
25101488 10.1021/jm5003167 C-X-C chemokine receptor type 3 1
25101488 10.1021/jm5003167 C-X-C chemokine receptor type 2 1
25101488 10.1021/jm5003167 C-C chemokine receptor type 5 1
25101488 10.1021/jm5003167 C-C chemokine receptor type 4 1
25101488 10.1021/jm5003167 C-C chemokine receptor type 3 1
25101488 10.1021/jm5003167 C-C chemokine receptor type 2 1
25101488 10.1021/jm5003167 Cynomolgus monkey 1
25101488 10.1021/jm5003167 Canis familiaris 1
25101488 10.1021/jm5003167 Rattus norvegicus 1
25101488 10.1021/jm5003167 Mus musculus 1
25101488 10.1021/jm5003167 Liver 1
25101488 10.1021/jm5003167 Chemokine (C-C motif) receptor 1 1
25101488 10.1021/jm5003167 Nuclear receptor subfamily 1 group I member 2 1

Data from ChEMBL 36 via Core Engine