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Compound Detail

CHEMBL4112929

MILVEXIAN
🧪 Phase III
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🧪 Phase III
C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4112929
Name MILVEXIAN
Phase Phase III
Structure Type MOL
InChI Key FSWFYCYPTDLKON-CMJOXMDJSA-N

Known Names

BMS 986177 Bms-986177 Jnj-70033093 Milvexian
11
Targets
18
Activities
2
Assay Types
17
PK Parameters
20
Publications
4
Known Names
3
Indications
1
Mechanisms

Molecular Properties

626.5
MW (Da)
5.80
ALogP
10
HBA
1
HBD
125.4
PSA (Ų)
0.27
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Stem -xian
USAN Year 2019

Extended Properties

Molecular Formula C28H23Cl2F2N9O2
MW 626.46
Aromatic Rings 5
Heavy Atoms 43
NP-Likeness -1.02

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Coagulation factor XI inhibitor INHIBITOR Coagulation factor XI ✓ ✓

Indications

Acute Coronary Syndrome Atrial Fibrillation Thrombosis

Activity Summary

Ki 17 meas. best 10.0
EC50 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor XI
CHEMBL2820
 Ki 10.0 9.984 0.1 5
Plasma kallikrein
CHEMBL2000
 Ki 7.55 7.5025 28.0 4
Unchecked
CHEMBL612545
 Ki 7.55 7.55 28.0 1
Chymotrypsin
CHEMBL4523987
 Ki 7.46 7.46 35.0 1
Trypsin
CHEMBL2095204
 Ki 6.14 6.14 720.0 1
Prothrombin
CHEMBL204
 Ki 5.92 5.92 1200.0 1
Coagulation factor VII
CHEMBL3991
 Ki 5.92 5.92 1200.0 1
Tissue-type plasminogen activator
CHEMBL1873
 Ki 5.64 5.64 2300.0 1
Plasminogen
CHEMBL1801
 Ki 5.58 5.58 2650.0 1
Urokinase-type plasminogen activator
CHEMBL3286
 Ki 5.41 5.41 3900.0 1
Oryctolagus cuniculus
CHEMBL374
 EC50 5.0 5.0 10000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 438.52 ng.hr.mL-1 Rattus norvegicus
AUC 761.15 ng.hr.mL-1 Macaca fascicularis
CL 10.3 mL.min-1.kg-1 Macaca fascicularis
CL 7.1 mL.min-1.kg-1 Rattus norvegicus
CL 10.3 mL.min-1.kg-1 Macaca fascicularis
F 18.0 % Rattus norvegicus
F 32.0 % Macaca fascicularis
F 32.0 % Macaca fascicularis
Fu 0.085 - Homo sapiens
Fu 0.971 - Rattus norvegicus
Fu 0.029 - Rattus norvegicus
T1/2 2.0 hr Homo sapiens
T1/2 2.0 hr Rattus norvegicus
T1/2 1.4 hr Rattus norvegicus
T1/2 2.7 hr Macaca fascicularis
T1/2 1.383 hr Macaca fascicularis
T1/2 2.7 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor XI Ki = 0.1 nM 10.0 In Vitro Assay: Factor XIa determinations were made in 50 mM HEPES buffer at pH ... -
Coagulation factor XI Ki = 0.1 nM 10.0 In Vitro Factor XIa Assay: The effectiveness of compounds of the present inventi... -
Coagulation factor XI Ki = 0.1 nM 10.0 Factor XIa assay : Factor XIa determinations were made in 50 mM HEPES buffer at ... -
Coagulation factor XI Ki = 0.11 nM 9.96 Binding affinity to human coagulation factor 11a using L-Pyroglutamyl-L-prolyl-L... 34494428
Coagulation factor XI Ki = 0.11 nM 9.96 Binding affinity to FXIa (unknown origin) assessed as inhibition constant 37037122
Plasma kallikrein Ki = 28.0 nM 7.55 Plasma Kallikrein assay: Plasma kallikrein determinations were made in 0.1 M sod... -
Unchecked Ki = 28.0 nM 7.55 In Vitro Plasma kallikrein Assay: The effectiveness of compounds of the present ... -
Plasma kallikrein Ki = 28.0 nM 7.55 In Vitro Assay: Plasma kallikrein determinations were made in 0.1 M sodium phosp... -
Plasma kallikrein Ki = 28.0 nM 7.55 In Vitro Assay: Plasma kallikrein determinations were made in 0.1 M sodium phosp... -
Chymotrypsin Ki = 35.0 nM 7.46 Binding affinity to human chymotrypsin assessed as inhibition constant using 3-C... 34494428
Plasma kallikrein Ki = 44.0 nM 7.36 Binding affinity to human plasma kallikrein assessed as inhibition constant usin... 34494428
Trypsin Ki = 720.0 nM 6.14 Binding affinity to human trypsin assessed as inhibition constant using N-Benzoy... 34494428
Coagulation factor VII Ki = 1200.0 nM 5.92 Binding affinity to recombinant human coagulation factor 7a assessed as inhibiti... 34494428
Prothrombin Ki = 1200.0 nM 5.92 Binding affinity to human thrombin assessed as inhibition constant using L-Pyrog... 34494428
Tissue-type plasminogen activator Ki = 2300.0 nM 5.64 Binding affinity to human tissue type plasminogen assessed as inhibition constan... 34494428
Plasminogen Ki = 2650.0 nM 5.58 Binding affinity to human plasmin assessed as inhibition constant using H-D-Valy... 34494428
Urokinase-type plasminogen activator Ki = 3900.0 nM 5.41 Binding affinity to human urokinase assessed as inhibition constant using L-Pyro... 34494428
Oryctolagus cuniculus EC50 = 10000.0 nM 5.0 Antithrombotic activity in New Zealand White rabbit model of electrically-induce... 34494428

Literature References

PubMed DOI Target Context # Activities
34494428 10.1021/acs.jmedchem.1c00613 ADMET 17
37037122 10.1021/acs.jmedchem.2c02130 ADMET 3
34494428 10.1021/acs.jmedchem.1c00613 Unchecked 2
34494428 10.1021/acs.jmedchem.1c00613 No relevant target 2
34494428 10.1021/acs.jmedchem.1c00613 Plasma kallikrein 1
34494428 10.1021/acs.jmedchem.1c00613 Chymotrypsin 1
34494428 10.1021/acs.jmedchem.1c00613 Neutrophil elastase 1
34494428 10.1021/acs.jmedchem.1c00613 Urokinase-type plasminogen activator 1
34494428 10.1021/acs.jmedchem.1c00613 Tissue-type plasminogen activator 1
34494428 10.1021/acs.jmedchem.1c00613 Plasminogen 1
34494428 10.1021/acs.jmedchem.1c00613 Vitamin K-dependent protein C 1
34494428 10.1021/acs.jmedchem.1c00613 Trypsin 1
34494428 10.1021/acs.jmedchem.1c00613 Prothrombin 1
34494428 10.1021/acs.jmedchem.1c00613 Kallikrein-1 1
34494428 10.1021/acs.jmedchem.1c00613 Coagulation factor XI 1
34494428 10.1021/acs.jmedchem.1c00613 Coagulation factor XII 1
34494428 10.1021/acs.jmedchem.1c00613 Coagulation factor X 1
34494428 10.1021/acs.jmedchem.1c00613 Coagulation factor IX 1
34494428 10.1021/acs.jmedchem.1c00613 Coagulation factor VII 1
34494428 10.1021/acs.jmedchem.1c00613 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine