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Compound Detail

CHEMBL4208229

ASCIMINIB
💊 Approved Drug
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💊 Approved Drug
O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cc[nH]n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4208229
Name ASCIMINIB
Phase Approved
Structure Type MOL
InChI Key VOVZXURTCKPRDQ-CQSZACIVSA-N
Therapeutic ✓ Yes

Known Names

Abl-001 ABL001 ABL001-NX Asciminib NVP-ABL001
6
Targets
20
Activities
3
Assay Types
30
PK Parameters
20
Publications
5
Known Names
5
Indications
1
Mechanisms

Molecular Properties

449.9
MW (Da)
3.46
ALogP
6
HBA
3
HBD
103.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 2021
Availability Prescription
Chirality Single Enantiomer

Routes of Administration

Oral

Flags

Chemical Probe
USAN Stem -minib
USAN Year 2018

Extended Properties

Molecular Formula C20H18ClF2N5O3
MW 449.85
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.65

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Tyrosine-protein kinase ABL inhibitor INHIBITOR Tyrosine-protein kinase ABL1 ✓ ✓

Indications

Neoplasms Leukemia, Myelogenous, Chronic, BCR-ABL Positive Biliary Tract Neoplasms Kidney Diseases Precursor Cell Lymphoblastic Leukemia-Lymphoma

ATC Classification

L01EA06
asciminib
Level 1: ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
Level 2: ANTINEOPLASTIC AGENTS

Activity Summary

EC50 12 meas. best 9.89
IC50 6 meas. best 9.3
Kd 2 meas. best 9.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bcr/Abl fusion protein
CHEMBL2096618
 EC50 9.89 8.434 0.1 5
K562
CHEMBL385
 EC50 9.59 8.4867 0.3 6
Bcr/Abl fusion protein
CHEMBL2096618
 Kd 9.35 9.35 0.5 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 9.3 8.55 0.5 2
Tyrosine-protein kinase ABL1
CHEMBL1862
 Kd 9.3 9.3 0.5 1
K562
CHEMBL385
 IC50 9.21 8.81 0.6 2
Protein cereblon/BCR/ABL
CHEMBL4296137
 EC50 8.24 8.24 5.8 1
BaF3
CHEMBL614524
 IC50 7.92 7.92 12.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.58 4.58 26000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1404.0 ng.hr.mL-1 Mus musculus
AUC 849.0 ng.hr.mL-1 Mus musculus
AUC 1888.0 ng.hr.mL-1 Rattus norvegicus
AUC 268.0 ng.hr.mL-1 Rattus norvegicus
AUC 2812.0 ng.hr.mL-1 Canis lupus familiaris
AUC 5552.0 ng.hr.mL-1 Canis lupus familiaris
AUC - - Homo sapiens
CL 12.0 mL.min-1.kg-1 Mus musculus
CL 11.7 mL.min-1.kg-1 Mus musculus
CL 16.3 mL.min-1.kg-1 Rattus norvegicus
CL 6.0 mL.min-1.kg-1 Canis lupus familiaris
Cmax 400.0 nM Mus musculus
Cmax 0.295 ug.mL-1 Mus musculus
Cmax 0.06 ug.mL-1 Rattus norvegicus
Cmax 1.258 ug.mL-1 Canis lupus familiaris
F 53.0 % Mus musculus
F 21.0 % Mus musculus
F 9.0 % Rattus norvegicus
F 66.0 % Canis lupus familiaris
T1/2 1.1 hr Mus musculus
T1/2 1.1 hr Mus musculus
T1/2 2.7 hr Rattus norvegicus
T1/2 3.7 hr Canis lupus familiaris
T1/2 5.5 hr Mus musculus
Tmax 2.0 hr Mus musculus
Tmax 2.0 hr Mus musculus
Tmax 4.0 hr Rattus norvegicus
Tmax 0.5 hr Canis lupus familiaris
Tmax 2.5 hr Mus musculus
Vd 151.0 l Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bcr/Abl fusion protein EC50 = 0.13 nM 9.89 Inhibition of wild type human BCR-ABL1 using Tyr2 peptide as substrate incubated... 37849551
K562 EC50 = 0.26 nM 9.59 Antiproliferative activity against human K562 cells assessed as inhibition of ce... 37849551
K562 EC50 = 0.39 nM 9.41 Antiproliferative activity against human K562 cells assessed as inhibition of ce... 37849551
Bcr/Abl fusion protein Kd = 0.45 nM 9.35 Binding affinity to BCR-ABL1 (unknown origin) assessed as dissociation constant 35312319
Tyrosine-protein kinase ABL1 Kd = 0.5 nM 9.3 Binding affinity to ABL1 (64 to 515 residues) (unknown origin) expressed in Esch... 30137981
Tyrosine-protein kinase ABL1 IC50 = 0.5 nM 9.3 Inhibition of ABL1 (64 to 515 residues)(unknown origin) expressed in Escherichia... 30137981
K562 IC50 = 0.61 nM 9.21 Antiproliferative activity against human K562 cells incubated for 3 days by CCK8... 32657579
K562 EC50 = 1.49 nM 8.83 Antiproliferative activity against human K562 cells expressing ABL T315I mutant ... 37849551
K562 IC50 = 3.9 nM 8.41 Antiproliferative activity against human K562 cells assessed as inhibition of ce... 36306539
Bcr/Abl fusion protein EC50 = 3.89 nM 8.41 Inhibition of wild type human BCR-ABL1 using Tyr2 peptide as substrate incubated... 37849551
Protein cereblon/BCR/ABL EC50 = 5.8 nM 8.24 Protac activity at Cereblon/BCR/ABL T315I mutant (unknown origin) expressed in m... 32657579
Bcr/Abl fusion protein EC50 = 6.45 nM 8.19 Inhibition of human BCR-ABL1 T315I mutant using Tyr2 peptide as substrate incuba... 37849551
Bcr/Abl fusion protein EC50 = 7.39 nM 8.13 Inhibition of human BCR-ABL1 T315I mutant using Tyr2 peptide as substrate incuba... 37849551
K562 EC50 = 7.59 nM 8.12 Antiproliferative activity against human K562 cells assessed as inhibition of ce... 37849551
K562 EC50 = 11.99 nM 7.92 Antiproliferative activity against human K562 cells expressing ABL T315I mutant ... 37849551
BaF3 IC50 = 12.0 nM 7.92 Antiproliferative activity against mouse BaF3 cells expressing Bcr-Abl T315I mut... 35561654
Tyrosine-protein kinase ABL1 IC50 = 16.0 nM 7.8 TBD: TBD -
Bcr/Abl fusion protein EC50 = 28.19 nM 7.55 Inhibition of wild type human BCR-ABL1 using Tyr2 peptide as substrate incubated... 37849551
K562 EC50 = 88.07 nM 7.05 Antiproliferative activity against human K562 cells expressing ABL T315I mutant ... 37849551
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 26000.0 nM 4.58 Inhibition of human ERG by automated patch clamp assay 30137981

Literature References

PubMed DOI Target Context # Activities
30137981 10.1021/acs.jmedchem.8b01040 Mus musculus 20
30137981 10.1021/acs.jmedchem.8b01040 ADMET 19
- 10.6019/CHEMBL5303304 Fibroblast 17
30137981 10.1021/acs.jmedchem.8b01040 No relevant target 14
35065232 10.1016/j.bmcl.2022.128577 ADMET 14
30137981 10.1021/acs.jmedchem.8b01040 Canis familiaris 13
30137981 10.1021/acs.jmedchem.8b01040 Rattus norvegicus 13
30137981 10.1021/acs.jmedchem.8b01040 Bcr/Abl fusion protein 11
- 10.6019/CHEMBL5303304 HEK-293T 8
37849551 10.1021/acsmedchemlett.3c00389 K562 6
37849551 10.1021/acsmedchemlett.3c00389 Bcr/Abl fusion protein 5
- 10.6019/CHEMBL5303304 U2OS 4
30137981 10.1021/acs.jmedchem.8b01040 Voltage-gated inwardly rectifying potassium channel KCNH2 4
37209450 10.1016/j.ejmech.2023.115495 ADMET 3
30137981 10.1021/acs.jmedchem.8b01040 KCL-22 3
36306539 10.1016/j.ejmech.2022.114810 Protein cereblon/BCR/ABL 3
35065232 10.1016/j.bmcl.2022.128577 No relevant target 2
30137981 10.1021/acs.jmedchem.8b01040 Tyrosine-protein kinase ABL1 2
35944901 10.1021/acs.jmedchem.1c01853 Unchecked 2
36306539 10.1016/j.ejmech.2022.114810 Unchecked 2

Data from ChEMBL 36 via Core Engine