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Compound Detail

CHEMBL2163631

SABIZABULIN
🧪 Phase III
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🧪 Phase III
COc1cc(C(=O)c2cnc(-c3c[nH]c4ccccc34)[nH]2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2163631
Name SABIZABULIN
Phase Phase III
Structure Type MOL
InChI Key WQGVHOVEXMOLOK-UHFFFAOYSA-N

Known Names

ABI-231 APP-111 Sabizabulin Veru-111
11
Targets
18
Activities
1
Assay Types
12
PK Parameters
20
Publications
4
Known Names
5
Indications

Molecular Properties

377.4
MW (Da)
3.81
ALogP
5
HBA
2
HBD
89.2
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -bulin
USAN Year 2022

Extended Properties

Molecular Formula C21H19N3O4
MW 377.40
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.08

Indications

Prostatic Neoplasms, Castration-Resistant Severe Acute Respiratory Syndrome Breast Neoplasms Respiratory Distress Syndrome Neoplasms

Activity Summary

IC50 18 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LNCaP
CHEMBL612518
 IC50 8.55 8.55 2.8 1
A-375
CHEMBL613859
 IC50 8.49 8.1625 3.2 4
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.43 8.355 3.7 2
PC-3
CHEMBL390
 IC50 8.43 8.43 3.7 1
DU-145
CHEMBL613508
 IC50 8.41 8.41 3.9 1
M14
CHEMBL614317
 IC50 8.25 8.1833 5.6 3
WM164
CHEMBL4630701
 IC50 8.14 8.14 7.2 1
RPMI-7951
CHEMBL612447
 IC50 8.14 8.1 7.2 2
MDA-MB-231
CHEMBL400
 IC50 8.09 8.09 8.2 1
SK-BR-3
CHEMBL613834
 IC50 7.88 7.88 13.3 1
MDA-MB-453
CHEMBL614334
 IC50 7.87 7.87 13.6 1

Pharmacokinetic Data

Parameter Value Units Species
CL 15.2 mL.min-1.kg-1 Mus musculus
CL 6.94 mL.min-1.kg-1 Rattus norvegicus
CL 4.05 mL.min-1.kg-1 Homo sapiens
CL 15.2 mL.min-1.kg-1 Mus musculus
CL 6.94 mL.min-1.kg-1 Rattus norvegicus
CL 4.05 mL.min-1.kg-1 Homo sapiens
T1/2 3.76 hr Mus musculus
T1/2 6.74 hr Rattus norvegicus
T1/2 5.13 hr Homo sapiens
T1/2 3.76 hr Mus musculus
T1/2 6.74 hr Rattus norvegicus
T1/2 5.13 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LNCaP IC50 = 2.8 nM 8.55 Antiproliferative activity against human LNCAP cells after 48 hrs by SRB assay 22783954
A-375 IC50 = 3.2 nM 8.49 Antiproliferative activity against human A375 cells after 48 hrs by SRB assay 22783954
NON-PROTEIN TARGET IC50 = 3.7 nM 8.43 Antiproliferative activity against human paclitaxel-resistant PC3-TxR cells afte... 22783954
PC-3 IC50 = 3.7 nM 8.43 Antiproliferative activity against human PC3 cells after 48 hrs by SRB assay 22783954
DU-145 IC50 = 3.9 nM 8.41 Antiproliferative activity against human DU145 cells after 48 hrs by SRB assay 22783954
NON-PROTEIN TARGET IC50 = 5.3 nM 8.28 Antiproliferative activity against human WM164 cells after 48 hrs by SRB assay 22783954
M14 IC50 = 5.6 nM 8.25 Cytotoxicity in human M14 cells assessed as reduction in cell viability incubate... 30122035
M14 IC50 = 5.6 nM 8.25 Antiproliferative activity against human M14 cells after 72 hrs by MTT assay 31251599
WM164 IC50 = 7.2 nM 8.14 Antiproliferative activity against human WM164 cells after 72 hrs by MTT assay 31251599
RPMI-7951 IC50 = 7.2 nM 8.14 Cytotoxicity in human RPMI7951 cells assessed as reduction in cell viability inc... 30122035
A-375 IC50 = 8.1 nM 8.09 Cytotoxicity in human A375 cells assessed as reduction in cell viability incubat... 30122035
A-375 IC50 = 8.1 nM 8.09 Antiproliferative activity against human A375 cells after 72 hrs by MTT assay 31251599
MDA-MB-231 IC50 = 8.2 nM 8.09 Antiproliferative activity against human MDA-MB-231 cells measured after 72 hrs ... 31860298
RPMI-7951 IC50 = 8.8 nM 8.06 Antiproliferative activity against human RPMI7951 cells measured after 72 hrs by... 31860298
M14 IC50 = 8.9 nM 8.05 Antiproliferative activity against human M14 cells measured after 72 hrs by MTS ... 31860298
A-375 IC50 = 10.4 nM 7.98 Antiproliferative activity against human A375 cells measured after 72 hrs by MTS... 31860298
SK-BR-3 IC50 = 13.3 nM 7.88 Antiproliferative activity against human SK-BR-3 cells measured after 72 hrs by ... 31860298
MDA-MB-453 IC50 = 13.6 nM 7.87 Antiproliferative activity against human MDA-MB-453 cells measured after 72 hrs ... 31860298

Literature References

PubMed DOI Target Context # Activities
30122035 10.1021/acs.jmedchem.8b00827 ADMET 6
31251599 10.1021/acs.jmedchem.9b00706 ADMET 6
22783954 10.1021/jm300564b Unchecked 5
22783954 10.1021/jm300564b PC-3 2
22783954 10.1021/jm300564b NON-PROTEIN TARGET 2
31860298 10.1021/acs.jmedchem.9b01815 RPMI-7951 1
31860298 10.1021/acs.jmedchem.9b01815 M14 1
31860298 10.1021/acs.jmedchem.9b01815 A-375 1
31860298 10.1021/acs.jmedchem.9b01815 SK-BR-3 1
31860298 10.1021/acs.jmedchem.9b01815 MDA-MB-453 1
31860298 10.1021/acs.jmedchem.9b01815 MDA-MB-231 1
31251599 10.1021/acs.jmedchem.9b00706 WM164 1
31251599 10.1021/acs.jmedchem.9b00706 M14 1
31251599 10.1021/acs.jmedchem.9b00706 A-375 1
30122035 10.1021/acs.jmedchem.8b00827 RPMI-7951 1
30122035 10.1021/acs.jmedchem.8b00827 M14 1
30122035 10.1021/acs.jmedchem.8b00827 A-375 1
22783954 10.1021/jm300564b A-375 1
22783954 10.1021/jm300564b LNCaP 1
22783954 10.1021/jm300564b DU-145 1

Data from ChEMBL 36 via Core Engine