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Compound Detail

CHEMBL269559

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CC1(C)Oc2ccc3ccc(=O)oc3c2[C@@H](OC(=O)C23CCC(C)(C(=O)O2)C3(C)C)[C@H]1OC(=O)C12CCC(C)(C(=O)O1)C2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL269559
Phase Preclinical
Structure Type MOL
InChI Key ZJIDTNTWJHYPGM-MRAUNTDJSA-N
8
Targets
34
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

622.7
MW (Da)
4.70
ALogP
11
HBA
0
HBD
144.6
PSA (Ų)
0.27
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H38O11
MW 622.67
Aromatic Rings 2
Heavy Atoms 45
NP-Likeness 1.57

Activity Summary

EC50 24 meas. best 9.59
IC50 10 meas. best 4.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
H9
CHEMBL614806
 EC50 9.59 8.4186 0.3 7
Human immunodeficiency virus
CHEMBL613758
 EC50 9.4 8.4 0.4 2
U-937
CHEMBL612794
 EC50 8.68 7.18 2.1 2
ADMET
CHEMBL612558
 EC50 7.54 6.54 29.0 2
Human immunodeficiency virus 3
CHEMBL612359
 EC50 7.4 7.4 40.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.31 6.582 49.0 5
CEM-SS
CHEMBL614548
 EC50 6.58 6.58 260.0 1
Unchecked
CHEMBL612545
 EC50 4.92 4.92 12060.0 1
CEM-SS
CHEMBL614548
 IC50 4.58 4.58 26000.0 1
Human immunodeficiency virus 1
CHEMBL378
 IC50 4.46 4.46 35000.0 1
H9
CHEMBL614806
 IC50 4.46 4.46 35000.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
H9 EC50 = 0.256 nM 9.59 Concentration required to inhibit HIV-1 replication in H9 lymphocyte cells 10843202
H9 EC50 = 0.256 nM 9.59 Anti-HIV activity was evaluated for the concentration that inhibits viral replic... -
H9 EC50 = 0.256 nM 9.59 Inhibitory concentration against HIV-1 replication in acutely infected H9 lympho... 11527717
H9 EC50 = 0.256 nM 9.59 Anti-HIV activity was evaluated as the concentration required to inhibit HIV-1 r... 9873374
Human immunodeficiency virus EC50 = 0.4 nM 9.4 Antiviral activity against HIV 14987069
H9 EC50 = 0.41 nM 9.39 Effective concentration against HIV-1 replication in H9 lymphocyte cells was det... -
U-937 EC50 = 2.1 nM 8.68 Effective concentration against HIV-1 infection in U-937 cell line was determine... -
ADMET EC50 = 29.0 nM 7.54 Effective concentration against HIV-1 infection in peripheral blood mononuclear ... -
Human immunodeficiency virus 3 EC50 = 40.0 nM 7.4 Effective concentration against HIV IIIB replication in H9 lymphocytes 15267246
Human immunodeficiency virus EC50 = 40.0 nM 7.4 Concentration required to inhibit 50% of HIV (human immunodeficiency virus) repl... 15501055
Human immunodeficiency virus 1 EC50 = 49.0 nM 7.31 Concentration required to inhibit HIV-1 replication in acutely infected H9 lymph... 14736256
Human immunodeficiency virus 1 EC50 = 49.0 nM 7.31 Antiviral activity against HIV1 3B infected in human H9 cells 20728367
Human immunodeficiency virus 1 EC50 = 50.0 nM 7.3 Antiviral activity against HIV1 3B infected in H9 cells assessed as inhibition o... 20187635
CEM-SS EC50 = 260.0 nM 6.58 The compound was tested for anti HIV activity in CEM-SS cell lines 10411486
U-937 EC50 = 2100.0 nM 5.68 Compound was tested for anti-HIV activity in acutely infected U937 7525962
H9 EC50 = 2560.0 nM 5.59 Inhibitory activity against HIV-1 replication in H9 lymphocytes 11262077
Human immunodeficiency virus 1 EC50 = 2560.0 nM 5.59 Antiviral activity against HIV-1 in H9 lymphocytes. 10411486
H9 EC50 = 2560.0 nM 5.59 Concentration that inhibits HIV-1 replication in cell growth in H9 lymphocytes 12699758
ADMET EC50 = 2900.0 nM 5.54 Compound was tested for anti-HIV activity in acutely infected PBMCs 7525962
Human immunodeficiency virus 1 EC50 = 4000.0 nM 5.4 Anti-HIV activity in acutely infected H9 lymphocytes. 7525962

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(01)80161-X ADMET 4
7525962 10.1021/jm00049a014 Human immunodeficiency virus 1 4
15267246 10.1021/jm0400505 ADMET 2
11527717 10.1016/s0960-894x(01)00437-1 H9 2
9873504 10.1016/s0960-894x(98)00367-9 H9 2
10411486 10.1021/jm9900624 ADMET 2
10411486 10.1021/jm9900624 CEM-SS 2
10411486 10.1021/jm9900624 Human immunodeficiency virus 1 2
15267246 10.1021/jm0400505 Human immunodeficiency virus 3 2
12699758 10.1016/s0960-894x(03)00201-4 H9 2
- 10.1016/S0960-894X(97)10050-6 H9 2
15149703 10.1016/j.bmcl.2004.03.051 H9 2
7525962 10.1021/jm00049a014 U-937 2
7525962 10.1021/jm00049a014 ADMET 2
- 10.1016/S0960-894X(01)80161-X H9 2
10843202 10.1016/s0960-894x(00)00126-8 H9 2
11262077 10.1021/jm000070g H9 2
9873374 10.1016/s0960-894x(98)00254-6 H9 2
15149703 10.1016/j.bmcl.2004.03.051 ADMET 1
27484512 10.1016/j.ejmech.2016.07.056 ADMET 1

Data from ChEMBL 36 via Core Engine