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Compound Detail

CHEMBL431573

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Cc1cc(=O)oc2c3c(ccc12)OC(C)(C)[C@H](OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)[C@@H]3OC(=O)C12CCC(C)(C(=O)O1)C2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL431573
Phase Preclinical
Structure Type MOL
InChI Key XJYQICZBEPJNOW-QFSSIGTRSA-N
6
Targets
16
Activities
2
Assay Types
8
PK Parameters
20
Publications
0
Known Names

Molecular Properties

636.7
MW (Da)
5.01
ALogP
11
HBA
0
HBD
144.6
PSA (Ų)
0.25
QED
3
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H40O11
MW 636.69
Aromatic Rings 2
Heavy Atoms 46
NP-Likeness 1.40

Activity Summary

EC50 13 meas. best 8.82
IC50 3 meas. best 4.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.82 7.132 1.5 5
Human immunodeficiency virus 3
CHEMBL612359
 EC50 8.23 8.23 5.9 1
Human immunodeficiency virus
CHEMBL613758
 EC50 8.23 8.23 5.9 1
CEM-SS
CHEMBL614548
 EC50 7.2 7.2 63.5 1
H9
CHEMBL614806
 EC50 5.74 5.74 1830.0 1
Unchecked
CHEMBL612545
 EC50 5.03 5.03 9430.0 1
H9
CHEMBL614806
 IC50 4.63 4.63 23600.0 1
Human immunodeficiency virus 3
CHEMBL612359
 IC50 4.41 4.41 39300.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 3510.0 mL.min-1.kg-1 Rattus norvegicus
CL 2.0 min.kg/L Homo sapiens
F - % Rattus norvegicus
T1/2 2.417 hr Rattus norvegicus
T1/2 0.05667 hr Homo sapiens
T1/2 2.0 hr Rattus norvegicus
T1/2 2.0 hr Canis lupus familiaris
Vd 12.0 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 1.5 nM 8.82 Concentration required to inhibit HIV-1 replication in acutely infected H9 lymph... 14736256
Human immunodeficiency virus 3 EC50 = 5.9 nM 8.23 Effective concentration against HIV IIIB replication in H9 lymphocytes 15267246
Human immunodeficiency virus EC50 = 5.9 nM 8.23 Concentration required to inhibit 50% of HIV (human immunodeficiency virus) repl... 15501055
Human immunodeficiency virus 1 EC50 = 6.0 nM 8.22 Antiviral activity against HIV1 3B infected in H9 cells assessed as inhibition o... 20187635
Human immunodeficiency virus 1 EC50 = 20.0 nM 7.7 Antiviral activity against HIV1 3B replication in H9 cells 17719228
CEM-SS EC50 = 63.5 nM 7.2 The compound was tested for anti HIV activity in CEM-SS cell lines 10411486
H9 EC50 = 1830.0 nM 5.74 Inhibitory activity against HIV-1 replication in H9 lymphocytes 11262077
Human immunodeficiency virus 1 EC50 = 1830.0 nM 5.74 Antiviral activity against HIV-1 in H9 lymphocytes. 10411486
Human immunodeficiency virus 1 EC50 = 6600.0 nM 5.18 Antiviral activity against HIV-1 in H9 lymphocytes. 10411486
Unchecked EC50 = 9430.0 nM 5.03 Effective concentration against HIV-I RTMDR1 in MT-4 cells 15267246
H9 IC50 = 23600.0 nM 4.63 Concentration required to inhibit uninfected H9 cell growth by 50% 14736256
Human immunodeficiency virus 3 IC50 = 39300.0 nM 4.41 Inhibitory concentration against HIV IIIB replication in H9 lymphocytes 15267246

Literature References

PubMed DOI Target Context # Activities
14736256 10.1021/jm030416y Rattus norvegicus 5
10411486 10.1021/jm9900624 Human immunodeficiency virus 1 4
10411486 10.1021/jm9900624 ADMET 3
17719228 10.1016/j.bmc.2006.12.013 Liver microsomes 2
14987069 10.1021/np030373o Plasma 2
15267246 10.1021/jm0400505 ADMET 2
15267246 10.1021/jm0400505 Human immunodeficiency virus 3 2
9873504 10.1016/s0960-894x(98)00367-9 H9 2
10411486 10.1021/jm9900624 CEM-SS 2
14736256 10.1021/jm030416y Human immunodeficiency virus 1 1
14736256 10.1021/jm030416y ADMET 1
14736256 10.1021/jm030416y H9 1
9873504 10.1016/s0960-894x(98)00367-9 Human immunodeficiency virus 1
15149703 10.1016/j.bmcl.2004.03.051 ADMET 1
15149703 10.1016/j.bmcl.2004.03.051 H9 1
15267246 10.1021/jm0400505 NON-PROTEIN TARGET 1
27484512 10.1016/j.ejmech.2016.07.056 Human immunodeficiency virus 1 1
15501055 10.1016/j.bmcl.2004.09.032 H9 1
15501055 10.1016/j.bmcl.2004.09.032 Human immunodeficiency virus 1
11262077 10.1021/jm000070g ADMET 1

Data from ChEMBL 36 via Core Engine