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Compound Detail

CHEMBL7187

COSTATOLIDE
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CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@@H](C)[C@H](C)[C@@H]3O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL7187
Name COSTATOLIDE
Phase Preclinical
Structure Type MOL
InChI Key NIDRYBLTWYFCFV-PZROIBLQSA-N
7
Targets
16
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
4.38
ALogP
5
HBA
1
HBD
68.9
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H26O5
MW 370.45
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 2.40

Activity Summary

IC50 12 meas. best 6.54
EC50 4 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.7 6.6267 200.0 3
CEM-SS
CHEMBL614548
 EC50 6.7 6.7 200.0 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.54 6.195 290.0 2
MT2
CHEMBL614184
 IC50 5.23 5.1975 5890.0 4
CEM-SS
CHEMBL614548
 IC50 5.23 5.23 5900.0 1
H9
CHEMBL614806
 IC50 5.01 5.01 9800.0 1
CCRF-CEM
CHEMBL382
 IC50 4.73 4.73 18700.0 1
Human immunodeficiency virus type 1 protease
CHEMBL243
 IC50 4.56 4.56 27800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CEM-SS EC50 = 200.0 nM 6.7 Using the XTT assay for cell viability, effective concentration to protect human... 8893846
Human immunodeficiency virus 1 EC50 = 200.0 nM 6.7 Antiviral activity against HIV1 RF in human CEM-SS cells assessed as inhibition ... 11430019
Human immunodeficiency virus 1 EC50 = 220.0 nM 6.66 Antiviral activity against HIV1 infected in human H9 cells assessed as effect on... 8792623
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 290.0 nM 6.54 Inhibition of DNA dependent DNA polymerase activity of HIV1 recombinant reverse ... 8864237
Human immunodeficiency virus 1 EC50 = 300.0 nM 6.52 Effective concentration required for in vitro inhibitory activity against HIV-1 -
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1400.0 nM 5.85 Inhibition of RNA dependent DNA polymerase activity of HIV1 recombinant reverse ... 8864237
MT2 IC50 = 5890.0 nM 5.23 Anti-HIV activity against HIV-I A17 strain in MT2 cell line 8632437
CEM-SS IC50 = 5900.0 nM 5.23 Using the XTT assay for cell viability, inhibitory concentration to protect huma... 8893846
MT2 IC50 = 6210.0 nM 5.21 Anti-HIV activity against HIV-I H112-2 strain in MT2 cell line 8632437
MT2 IC50 = 6160.0 nM 5.21 Anti-HIV activity against HIV-I G910-6 strain in MT2 cell line 8632437
MT2 IC50 = 7310.0 nM 5.14 Anti-HIV activity against HIV-I IIIB strain in MT2 cell line 8632437
H9 IC50 = 9800.0 nM 5.01 Cytotoxicity against human H9 cells 8792623
CCRF-CEM IC50 = 18700.0 nM 4.73 Anti-HIV activity against HIV-I RFII strain in CEM cell line 8632437
Human immunodeficiency virus type 1 protease IC50 = 27800.0 nM 4.56 Inhibitory activity against RNA-dependent DNA polymerase (RDDP) of HIV-1 RT Nucl... 8632437

Literature References

PubMed DOI Target Context # Activities
8632437 10.1021/jm950797i MT2 8
8632437 10.1021/jm950797i Human immunodeficiency virus type 1 protease 6
8632437 10.1021/jm950797i Nucleic Acid 4
8632437 10.1021/jm950797i Human immunodeficiency virus type 1 reverse transcriptase 2
8632437 10.1021/jm950797i Avian myeloblastosis virus 2
8632437 10.1021/jm950797i DNA-directed RNA polymerase subunit beta 2
8893846 10.1021/jm9602827 CEM-SS 2
8864237 10.1021/np960399y Human immunodeficiency virus type 1 reverse transcriptase 2
8632437 10.1021/jm950797i CCRF-CEM 1
8893846 10.1021/jm9602827 NON-PROTEIN TARGET 1
- 10.1016/0960-894X(95)00158-P Human immunodeficiency virus 1 1
11430019 10.1021/np0003995 Human immunodeficiency virus 1 1
11430019 10.1021/np0003995 ADMET 1
8792623 10.1021/np9603784 H9 1
8792623 10.1021/np9603784 ADMET 1
8792623 10.1021/np9603784 Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine