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Compound Detail

CHEMBL107184

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COC(=O)C(C)NP(=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL107184
Phase Preclinical
Structure Type MOL
InChI Key KSYQFBRGFAUSLN-GARIEWBHSA-N
6
Targets
19
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

465.4
MW (Da)
1.65
ALogP
9
HBA
2
HBD
137.9
PSA (Ų)
0.32
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N3O8P
MW 465.40
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.24

Activity Summary

EC50 17 meas. best 7.18
IC50 2 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MT4
CHEMBL388
 EC50 7.18 7.175 66.5 2
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.12 7.12 75.0 1
CCRF-CEM
CHEMBL382
 EC50 7.12 7.022 75.0 10
Human immunodeficiency virus
CHEMBL613758
 EC50 7.12 7.12 75.0 2
CEM-TK(+)
CHEMBL614029
 EC50 7.12 7.12 75.0 1
CEM-TK(-)
CHEMBL614044
 EC50 7.12 7.12 75.0 1
CCRF-CEM
CHEMBL382
 IC50 7.0 7.0 100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MT4 EC50 = 66.5 nM 7.18 Activity against HIV-1 in MT-4 cells (in vitro) 8648614
MT4 EC50 = 67.0 nM 7.17 Activity against HIV-2 in MT-4 cells (in vitro) 8648614
Human immunodeficiency virus EC50 = 75.0 nM 7.12 Concentration required to protect CEM/TK cells against the cytopathicity of HIV-... 10514282
CCRF-CEM EC50 = 75.0 nM 7.12 Concentration required to protect CEM/TK- cells against cytopathicity of HIV-2 b... 10714505
CCRF-CEM EC50 = 75.0 nM 7.12 Concentration required to protect CEM cells against cytopathicity of HIV-2 by 50... 10714505
CCRF-CEM EC50 = 75.0 nM 7.12 Concentration required to protect CEM cells against cytopathicity of HIV-1 by 50... 10714505
Human immunodeficiency virus EC50 = 75.0 nM 7.12 Concentration required to protect CEM/0 cells against the cytopathicity of HIV-2... 10514282
Human immunodeficiency virus 1 EC50 = 75.0 nM 7.12 Concentration required to protect CEM/0 cells against the cytopathicity of HIV-1... 10514282
CEM-TK(-) EC50 = 75.0 nM 7.12 Compound was tested for anti-HIV-2 activity in CEM/TK- cell line. 9873653
CCRF-CEM EC50 = 75.0 nM 7.12 Compound was tested for anti-HIV-2 activity in CEM/0 cell line. 9873653
CCRF-CEM EC50 = 75.0 nM 7.12 Compound was tested for anti-HIV-1 activity in CEM/0 cell line. 9873653
CEM-TK(+) EC50 = 75.0 nM 7.12 Activity against HIV-1 in CEM/TK cells (in vitro) 8648614
CCRF-CEM EC50 = 75.0 nM 7.12 Compound was evaluated for the inhibition of HIV replication using HIV-2 infecte... -
CCRF-CEM EC50 = 85.0 nM 7.07 Compound was evaluated for the inhibition of HIV replication using HIV-1 infecte... -
CCRF-CEM IC50 = 100.0 nM 7.0 Compound was tested for anti-HIV activity in TK-deficient CEM cells by p24 produ... 9873688
CCRF-CEM IC50 = 100.0 nM 7.0 Compound was tested for anti-HIV activity in TK-deficient CEM cells by inhibitio... 9873688
CCRF-CEM EC50 = 102.0 nM 6.99 Compound was evaluated for the inhibition of HIV replication using HIV-2 infecte... -
CCRF-CEM EC50 = 182.0 nM 6.74 Activity against HIV-1 in CEM cells (in vitro) 8648614
CCRF-CEM EC50 = 200.0 nM 6.7 Activity against HIV-2 in CEM cells (in vitro) 8648614

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(96)00195-3 CCRF-CEM 4
10714505 10.1016/s0960-894x(99)00701-5 CCRF-CEM 4
8648614 10.1021/jm950605j MT4 3
8648614 10.1021/jm950605j CCRF-CEM 3
9873688 10.1016/s0960-894x(98)00547-2 ADMET 3
9873688 10.1016/s0960-894x(98)00547-2 CCRF-CEM 3
9873653 10.1016/s0960-894x(98)00530-7 CCRF-CEM 3
10999474 10.1016/s0960-894x(00)00397-8 CCRF-CEM 3
10514282 10.1021/jm9807104 Human immunodeficiency virus 1 2
10514282 10.1021/jm9807104 Human immunodeficiency virus 2
8648614 10.1021/jm950605j CEM-TK(+) 1
9873653 10.1016/s0960-894x(98)00530-7 CEM-TK(-) 1
10514282 10.1021/jm9807104 No relevant target 1
10514282 10.1021/jm9807104 CCRF-CEM 1
10714505 10.1016/s0960-894x(99)00701-5 No relevant target 1

Data from ChEMBL 36 via Core Engine