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Compound Detail

CHEMBL2158685

ABC-294640
🧪 Phase II
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🧪 Phase II
O=C(NCc1ccncc1)C12CC3CC(C1)CC(c1ccc(Cl)cc1)(C3)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2158685
Name ABC-294640
Phase Phase II
Structure Type MOL
InChI Key CAOTVXGYTWCKQE-UHFFFAOYSA-N

Known Names

ABC 294640 Abc-294640 Abc294640 Opaganib
2
Targets
19
Activities
3
Assay Types
0
PK Parameters
20
Publications
4
Known Names
7
Indications
1
Mechanisms

Molecular Properties

380.9
MW (Da)
4.89
ALogP
2
HBA
1
HBD
42.0
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product

Extended Properties

Molecular Formula C23H25ClN2O
MW 380.92
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.05

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Sphingosine kinase 2 inhibitor INHIBITOR Sphingosine kinase 2 ✓ ✓

Indications

Carcinoma, Hepatocellular Cholangiocarcinoma Coronavirus Infections Prostatic Neoplasms, Castration-Resistant Lymphoma, Large B-Cell, Diffuse Multiple Myeloma Pancreatic Neoplasms

Activity Summary

Ki 16 meas. best 5.01
EC50 2 meas. best 5.75
IC50 1 meas. best 4.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Influenza A virus
CHEMBL613740
 EC50 5.75 5.75 1780.0 2
Sphingosine kinase 2
CHEMBL3023
 Ki 5.01 5.0075 9800.0 16
Sphingosine kinase 2
CHEMBL3023
 IC50 4.22 4.22 60000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Influenza A virus EC50 = 1780.0 nM 5.75 Antiviral activity against influenza A virus 33539089
Influenza A virus EC50 = 1780.0 nM 5.75 Antiviral activity against influenza A virus assessed as inhibition of viral rep... 33539089
Sphingosine kinase 2 Ki = 9800.0 nM 5.01 Inhibition of recombinant human full-length N-terminal His-tagged SK2 expressed ... 30889352
Sphingosine kinase 2 Ki = 9800.0 nM 5.01 Inhibition of SphK2 (unknown origin) assessed as inhibition constant 33454547
Sphingosine kinase 2 Ki = 9800.0 nM 5.01 Binding affinity to recombinant SphK2 (unknown origin) ADP Quest assay system 33970631
Sphingosine kinase 2 Ki = 9800.0 nM 5.01 Binding affinity to Sphk2 (unknown origin) assessed as inhibition constant 33539089
Sphingosine kinase 2 Ki = 9800.0 nM 5.01 Inhibition of recombinant human N-terminal His-tagged Sphk2 (2 to 593 residues) ... 33445156
Sphingosine kinase 2 Ki = 9800.0 nM 5.01 Inhibition of recombinant human N-terminal His-tagged full length SphK2 expresse... 32919113
Sphingosine kinase 2 Ki = 9800.0 nM 5.01 Inhibition of recombinant human SPHK2 using sphingosine as substrate by ADP-Ques... 28406646
Sphingosine kinase 2 Ki = 9800.0 nM 5.01 Inhibition of SPHK2 (unknown origin) 27255176
Sphingosine kinase 2 Ki = 9800.0 nM 5.01 Inhibition of human recombinant SphK2 expressed in Sf9 cells assessed as radiola... 25643074
Sphingosine kinase 2 Ki = 9800.0 nM 5.01 Competitive inhibition of human recombinant SphK2 assessed as NBD-S1P formation ... 24471412
Sphingosine kinase 2 Ki = 9800.0 nM 5.01 Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-... 23845219
Sphingosine kinase 2 Ki = 9800.0 nM 5.01 Inhibition of human recombinant SphK2 using NBD-sphingosine as substrate after 2... 22321213
Sphingosine kinase 2 Ki = 10000.0 nM 5.0 Inhibition of SK2 (unknown origin) 24396570
Sphingosine kinase 2 Ki = 10000.0 nM 5.0 Inhibition of SphK2 (unknown origin) 25862200
Sphingosine kinase 2 Ki = 10000.0 nM 5.0 Inhibition of SK2 (unknown origin) 26780304
Sphingosine kinase 2 Ki = 10000.0 nM 5.0 Inhibition of SphK2 (unknown origin) 37586181
Sphingosine kinase 2 IC50 = 60000.0 nM 4.22 Inhibition of recombinant human SphK2 using NBD-sphingosine as substrate after 2... 28408190

Literature References

PubMed DOI Target Context # Activities
32736077 10.1016/j.bmcl.2020.127453 Sphingosine kinase 1/2 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
33539089 10.1021/acs.jmedchem.0c01467 Influenza A virus 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
28408190 10.1016/j.bmc.2017.03.059 Sphingosine kinase 2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
30889352 10.1021/acs.jmedchem.9b00162 Sphingosine kinase 2 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
28406646 10.1021/acs.jmedchem.7b00233 Sphingosine kinase 2 1
28408190 10.1016/j.bmc.2017.03.059 Unchecked 1
22321213 10.1016/j.bmcl.2012.01.050 Sphingosine kinase 2 1
37586181 10.1016/j.bmc.2023.117441 Sphingosine kinase 2 1
27255176 10.1016/j.bmc.2016.05.047 Sphingosine kinase 2 1
26780304 10.1021/acs.jmedchem.5b01439 Sphingolipid delta(4)-desaturase DES1 1
26780304 10.1021/acs.jmedchem.5b01439 Sphingosine kinase 2 1
25862200 10.1016/j.bmcl.2015.03.041 Sphingosine kinase 2 1
25643074 10.1021/jm501760d Sphingosine kinase 2 1
24471412 10.1021/jm4011687 Sphingosine kinase 2 1
24396570 10.1039/c3md00201b Sphingosine kinase 2 1

Data from ChEMBL 36 via Core Engine