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Compound Detail

CHEMBL2316582

OLVEREMBATINIB
🧪 Phase III
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🧪 Phase III
Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]ncc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2316582
Name OLVEREMBATINIB
Phase Phase III
Structure Type MOL
InChI Key TZKBVRDEOITLRB-UHFFFAOYSA-N

Known Names

D-824 D-824 DIMESYLATE GZD-824 GZD-824 DIMESYLATE HQP-1351 HQP-1351 DIMESYLATE Hqp1351 HQP1351 DIMESYLATE Olverembatinib Olverembatinib dimesylate
14
Targets
49
Activities
2
Assay Types
20
PK Parameters
20
Publications
10
Known Names
6
Indications
1
Mechanisms

Molecular Properties

532.6
MW (Da)
4.68
ALogP
5
HBA
2
HBD
77.2
PSA (Ų)
0.37
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -tinib
USAN Year 2021

Extended Properties

Molecular Formula C29H27F3N6O
MW 532.57
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.75

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Bcr/Abl fusion protein inhibitor INHIBITOR Bcr/Abl fusion protein ✓ ✓

Indications

Leukemia, Myelogenous, Chronic, BCR-ABL Positive Precursor Cell Lymphoblastic Leukemia-Lymphoma Leukemia Leukemia, Myeloid Leukemia, Myeloid, Acute Neoplasms

Activity Summary

IC50 40 meas. best 9.89
Kd 9 meas. best 9.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.89 8.5783 0.1 18
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 9.82 9.455 0.1 8
Tyrosine-protein kinase ABL1
CHEMBL1862
 Kd 9.74 9.29 0.2 9
K562
CHEMBL385
 IC50 9.7 9.025 0.2 2
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 8.88 8.88 1.3 1
Platelet-derived growth factor receptor alpha
CHEMBL2007
 IC50 8.68 8.68 2.1 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.38 8.38 4.1 1
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 IC50 7.77 7.435 17.0 2
MOLT-4
CHEMBL614177
 IC50 7.58 7.58 26.3 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 6.96 6.96 110.0 1
ADMET
CHEMBL612558
 IC50 6.77 6.77 170.0 1
HL-60
CHEMBL383
 IC50 6.46 6.46 348.9 1
U-937
CHEMBL612794
 IC50 6.41 6.41 390.2 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 6.0 6.0 990.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 5.68 5.68 2078.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 7108.2 ng.hr.mL-1 Rattus norvegicus
AUC 6699.0 ng.hr.mL-1 Rattus norvegicus
AUC 2922.4 ng.hr.mL-1 Rattus norvegicus
AUC 2737.3 ng.hr.mL-1 Rattus norvegicus
CL 60.0 mL.min-1.kg-1 Rattus norvegicus
CL 28.33 mL.min-1.kg-1 Rattus norvegicus
CL 36.4 mL.min-1.g-1 Rattus norvegicus
Cmax 733.24 nM Rattus norvegicus
Cmax 2583.7 nM Rattus norvegicus
Cmax 733.0 nM Rattus norvegicus
F 48.7 % Rattus norvegicus
F 48.7 % Rattus norvegicus
MRT 17.9 hr Rattus norvegicus
MRT 6.7 hr Rattus norvegicus
T1/2 10.6 hr Rattus norvegicus
T1/2 5.6 hr Rattus norvegicus
T1/2 0.9333 hr Rattus norvegicus
T1/2 10.6 hr Rattus norvegicus
Tmax 4.0 hr Rattus norvegicus
Tmax 0.067 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 0.13 nM 9.89 Cytotoxicity against human KU812 cells expressing BCR-ABL assessed as growth inh... 23301703
Tyrosine-protein kinase ABL1 IC50 = 0.15 nM 9.82 Inhibition of human recombinant ABL1 Q252H mutant expressed in insect cells afte... 23301703
Tyrosine-protein kinase ABL1 Kd = 0.18 nM 9.74 Binding affinity to non phosphorylated ABL1 H396P mutant (unknown origin) after ... 23301703
NON-PROTEIN TARGET IC50 = 0.2 nM 9.7 Cytotoxicity against mouse BA/F3 cells expressing BCR-ABL M351T mutant assessed ... 23301703
K562 IC50 = 0.2 nM 9.7 Cytotoxicity against human K562 cells expressing BCR-ABL assessed as growth inhi... 23301703
Tyrosine-protein kinase ABL1 Kd = 0.23 nM 9.64 Binding affinity to phosphorylated ABL1 M351T mutant (unknown origin) after 1 hr 23301703
Tyrosine-protein kinase ABL1 IC50 = 0.27 nM 9.57 Inhibition of human recombinant ABL1 E255K mutant expressed in insect cells afte... 23301703
Tyrosine-protein kinase ABL1 Kd = 0.28 nM 9.55 Binding affinity to phosphorylated ABL1 E255K mutant (unknown origin) after 1 hr 23301703
Tyrosine-protein kinase ABL1 IC50 = 0.29 nM 9.54 Inhibition of human recombinant ABL1 M351T mutant expressed in insect cells afte... 23301703
Tyrosine-protein kinase ABL1 Kd = 0.32 nM 9.49 Binding affinity to non phosphorylated wild type ABL1 (unknown origin) after 1 h... 23301703
Tyrosine-protein kinase ABL1 Kd = 0.34 nM 9.47 Binding affinity to phosphorylated wild type ABL1 (unknown origin) after 1 hr 23301703
Tyrosine-protein kinase ABL1 IC50 = 0.34 nM 9.47 Inhibition of human recombinant wild type ABL1 expressed in insect cells after 3... 23301703
Tyrosine-protein kinase ABL1 IC50 = 0.35 nM 9.46 Inhibition of human recombinant ABL1 Y253F mutant expressed in insect cells afte... 23301703
Tyrosine-protein kinase ABL1 IC50 = 0.35 nM 9.46 Inhibition of human recombinant ABL1 H396P mutant expressed in insect cells afte... 23301703
Tyrosine-protein kinase ABL1 Kd = 0.46 nM 9.34 Binding affinity to non phosphorylated ABL1 Q252H mutant (unknown origin) after ... 23301703
Tyrosine-protein kinase ABL1 IC50 = 0.68 nM 9.17 Inhibition of human recombinant ABL1 T315I mutant expressed in insect cells afte... 23301703
Tyrosine-protein kinase ABL1 Kd = 0.71 nM 9.15 Binding affinity to non phosphorylated ABL1 T315I mutant (unknown origin) after ... 23301703
Tyrosine-protein kinase ABL1 IC50 = 0.71 nM 9.15 Inhibition of human recombinant ABL1 G250E mutant expressed in insect cells afte... 23301703
NON-PROTEIN TARGET IC50 = 1.0 nM 9.0 Cytotoxicity against mouse BA/F3 cells expressing wild type BCR-ABL assessed as ... 23301703
NON-PROTEIN TARGET IC50 = 1.0 nM 9.0 Cytotoxicity against mouse BA/F3 cells expressing BCR-ABL F486S mutant assessed ... 23301703

Literature References

PubMed DOI Target Context # Activities
23301703 10.1021/jm301581y NON-PROTEIN TARGET 36
23301703 10.1021/jm301581y Tyrosine-protein kinase ABL1 25
23301703 10.1021/jm301581y Rattus norvegicus 17
23301703 10.1021/jm301581y K562 8
23301703 10.1021/jm301581y Bcr/Abl fusion protein 6
- 10.6019/CHEMBL4808148 Histone deacetylase 6 3
23301703 10.1021/jm301581y Caco-2 3
33556787 10.1016/j.ejmech.2021.113205 ADMET 3
23301703 10.1021/jm301581y Mus musculus 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
23301703 10.1021/jm301581y Liver microsomes 2
23301703 10.1021/jm301581y Plasma 2
37201428 10.1016/j.ejmech.2023.115475 Leucine-rich repeat serine/threonine-protein kinase 2 2
23301703 10.1021/jm301581y Cytochrome P450 2D6 1
23301703 10.1021/jm301581y Cytochrome P450 1A2 1
23301703 10.1021/jm301581y Cytochrome P450 3A4 1
23301703 10.1021/jm301581y Cytochrome P450 2E1 1
23301703 10.1021/jm301581y Cytochrome P450 2C9 1
23301703 10.1021/jm301581y Cytochrome P450 2C19 1
23301703 10.1021/jm301581y MOLT-4 1

Data from ChEMBL 36 via Core Engine