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Compound Detail

CHEMBL31871

HEPT
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Cc1c(Sc2ccccc2)n(COCCO)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL31871
Name HEPT
Phase Preclinical
Structure Type MOL
InChI Key HDMHBHNRWDNNCD-UHFFFAOYSA-N
8
Targets
32
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

308.4
MW (Da)
0.96
ALogP
6
HBA
2
HBD
84.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H16N2O4S
MW 308.36
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.72

Activity Summary

EC50 19 meas. best 5.48
IC50 13 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CEM-SS
CHEMBL614548
 IC50 5.7 5.7 2000.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.48 5.1917 3280.0 6
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 5.3 4.9 5060.0 4
Human immunodeficiency virus 1
CHEMBL378
 IC50 5.3 5.2517 5060.0 6
ADMET
CHEMBL612558
 EC50 5.28 5.22 5300.0 2
MT4
CHEMBL388
 EC50 5.19 5.175 6500.0 4
Human immunodeficiency virus
CHEMBL613758
 EC50 5.19 5.1467 6500.0 3
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 EC50 5.16 5.16 7000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.16 5.13 7000.0 2
CCRF-CEM
CHEMBL382
 EC50 5.08 5.08 8300.0 1
MT4
CHEMBL388
 IC50 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CEM-SS IC50 = 2000.0 nM 5.7 Effective concentration required to achieve 50% inhibition of HIV-1 multiplicati... 9191961
Human immunodeficiency virus 1 EC50 = 3280.0 nM 5.48 Antiviral activity against HIV1 NL4-3 infected in human MT4 cells assessed as in... 22652226
Human immunodeficiency virus 1 IC50 = 5060.0 nM 5.3 Antiviral activity against HIV1 3B in MT4 cells after 4 days by MTT method 17095124
Human immunodeficiency virus 1 IC50 = 5060.0 nM 5.3 Antiviral activity against wild type HIV1 3B in MT4 cells after 4 days by MTT me... 17381078
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 5060.0 nM 5.3 Concentration required to protect the cell against HIV-1 strain IIIB viral cytop... 15149669
Human immunodeficiency virus 1 IC50 = 5060.0 nM 5.3 Antiviral activity against HIV1 3B infected in human MT4 cells assessed as inhib... 18692274
Human immunodeficiency virus 1 IC50 = 5150.0 nM 5.29 Antiviral activity against HIV1 3B infected in human MT4 cells assessed as prote... 24657566
ADMET EC50 = 5300.0 nM 5.28 Antiviral activity against human peripheral blood mononuclear cells, infected wi... 1720175
MT4 EC50 = 6500.0 nM 5.19 Concentration of compound required to achieve 50% protection of MT-4 cells again... 2016729
Human immunodeficiency virus EC50 = 6500.0 nM 5.19 Effective concentration required to achieve 50% protection of MT-4 cells against... 1992136
MT4 EC50 = 6500.0 nM 5.19 Compound was evaluated for effective concentration required to achieve 50% prote... 7540209
ADMET EC50 = 7000.0 nM 5.16 Effective concentration required to achieve 50% protection of MT-4 cells against... 7636846
Human immunodeficiency virus 1 EC50 = 7000.0 nM 5.16 Effective concentration required for 50% protection of MT-4 cells against the cy... 1469700
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 7000.0 nM 5.16 Inhibition of HIV-1 reverse transcriptase at 37 degree Centigrade 11170624
Human immunodeficiency virus EC50 = 7000.0 nM 5.16 Effective concentration required to achieve 50% protection of MT-4 cells against... 1992136
NON-PROTEIN TARGET EC50 = 7000.0 nM 5.16 Concentration required to achieve 50% protection of MT-4 cells against the cytop... 1732552
Human immunodeficiency virus 1 EC50 = 7000.0 nM 5.16 Antiviral activity against wild type HIV1 IIIB infected in human MT4 cells asses... 36442370
Human immunodeficiency virus 1 IC50 = 7000.0 nM 5.16 Antiviral activity against HIV-1 infected in human MT4 cells assessed as reducti... 37393791
MT4 EC50 = 7000.0 nM 5.16 Concentration required to achieve 50% protection of MT-4 cells against cytopathi... 2479745
Human immunodeficiency virus 1 IC50 = 7000.0 nM 5.16 Concentration required to inhibit 50% viral production of human immunodeficiency... 15801834

Literature References

PubMed DOI Target Context # Activities
1992136 10.1021/jm00105a055 Human immunodeficiency virus 6
1732552 10.1021/jm00080a020 NON-PROTEIN TARGET 5
2016715 10.1021/jm00108a023 Human immunodeficiency virus 1 5
15149669 10.1016/j.bmcl.2004.04.008 Human immunodeficiency virus type 1 reverse transcriptase 3
1720175 10.1021/jm00115a022 ADMET 3
9240351 10.1021/jm9607921 CCRF-CEM 3
1495006 10.1021/jm00093a002 MT4 2
2016729 10.1021/jm00108a041 MT4 2
1720175 10.1021/jm00115a022 Vero 2
1992136 10.1021/jm00105a055 MT4 2
7538589 10.1021/jm00010a008 Human immunodeficiency virus 2 2
2479745 10.1021/jm00132a002 Human immunodeficiency virus type 1 reverse transcriptase 2
- 10.1016/S0960-894X(00)80042-6 MT4 2
15149669 10.1016/j.bmcl.2004.04.008 MT4 2
2016715 10.1021/jm00108a023 Human immunodeficiency virus 2 2
2479745 10.1021/jm00132a002 MT4 2
8648598 10.1021/jm960056x Human immunodeficiency virus type 1 reverse transcriptase 1
- 10.1016/S0960-894X(00)80042-6 Unchecked 1
9191961 10.1021/jm960765a CCRF-CEM 1
37393791 10.1016/j.ejmech.2023.115586 Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine