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Compound Detail

CHEMBL293498

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CC(C)=CCN1Cc2cc(Cl)cc3[nH]c(=S)n(c23)C[C@@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL293498
Phase Preclinical
Structure Type MOL
InChI Key RCSLUNOLLUVOOG-NSHDSACASA-N
8
Targets
21
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

321.9
MW (Da)
4.52
ALogP
3
HBA
1
HBD
24.0
PSA (Ų)
0.65
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 C16H20ClN3S
MW 321.88
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.56

Activity Summary

IC50 15 meas. best 8.82
EC50 6 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C8166
CHEMBL614533
 IC50 8.82 8.82 1.5 1
C8166
CHEMBL614533
 EC50 8.7 8.7 2.0 2
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 EC50 7.48 6.65 33.0 3
MT4
CHEMBL388
 EC50 7.48 7.48 33.0 1
Human immunodeficiency virus 1
CHEMBL378
 IC50 7.47 7.22 33.9 3
MT4
CHEMBL388
 IC50 7.41 7.395 39.0 2
Unchecked
CHEMBL612545
 IC50 7.37 7.37 42.7 1
CEM-SS
CHEMBL614548
 IC50 7.26 7.26 55.0 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.7 5.7767 200.0 3
Human immunodeficiency virus type 1 protease
CHEMBL243
 IC50 6.51 5.3467 311.0 3
MOLT-4
CHEMBL614177
 IC50 4.72 4.72 19000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C8166 IC50 = 1.5 nM 8.82 Antiviral activity was evaluated by inhibition of HIV-1 replication in CD4+ lymp... -
C8166 EC50 = 2.0 nM 8.7 Inhibitory activity against HIV-111B in C8166 cells -
C8166 EC50 = 2.0 nM 8.7 Tested against HIV-1 111B for Inhibition of viral replication by determining red... -
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 33.0 nM 7.48 Effective concentration against HIV-1 reverse transcriptase 10072684
MT4 EC50 = 33.0 nM 7.48 Effective concentration of the compound to inhibit HIV-1 replication in HIV-infe... 15771411
Human immunodeficiency virus 1 IC50 = 34.0 nM 7.47 Concentration required for 50% protection of MT-4 cells against the cytopathic e... 7877144
Human immunodeficiency virus 1 IC50 = 33.88 nM 7.47 Antiviral activity against HIV1 infected in human MT4 cells assessed as protecti... 20110136
MT4 IC50 = 39.0 nM 7.41 Ability to block replication of HIV-1 virus in mock infected MT-4 cells 1956037
MT4 IC50 = 42.0 nM 7.38 Compound was tested for its anti HIV-1 activity in MT-4 cells. -
Unchecked IC50 = 42.66 nM 7.37 Inhibition of HIV reverse transcriptase 20060625
CEM-SS IC50 = 55.0 nM 7.26 Tested for the inhibition of HIV-1 in CEM-SS cells measured using Syncytial assa... -
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 60.0 nM 7.22 Effective concentration required against wild type HIV-1 reverse transcriptase 11597403
Human immunodeficiency virus 1 IC50 = 190.0 nM 6.72 Anti-HIV activity against HIV-1 in Molt-4 cells using 7-day infective assay 7506311
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 200.0 nM 6.7 Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as sub... 8523406
Human immunodeficiency virus type 1 protease IC50 = 311.0 nM 6.51 Inhibition of HIV-1 RT using rC-dG as template 7683725
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 700.0 nM 6.16 Inhibitory concentration against HIV-1 reverse transcriptase in scintillation pr... 7506311
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 5600.0 nM 5.25 Effective concentration required against L100I mutant HIV-1 reverse transcriptas... 11597403
Human immunodeficiency virus type 1 protease IC50 = 7320.0 nM 5.13 Inhibition single mutant of HIV-1 RT (K103 N) 7683725
MOLT-4 IC50 = 19000.0 nM 4.72 Tested for cytotoxicity in Molt-4 cells by XTT assay 7506311
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 34000.0 nM 4.47 Inhibition of HIV-1 reverse transcriptase. 9857095

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00257-T C8166 3
8523406 10.1021/jm00025a010 Human immunodeficiency virus type 1 reverse transcriptase 3
7683725 10.1021/jm00061a022 Human immunodeficiency virus type 1 protease 3
11597403 10.1016/s0960-894x(01)00510-8 Human immunodeficiency virus type 1 reverse transcriptase 2
- 10.1016/0960-894X(95)00203-6 C8166 2
- 10.1016/0960-894X(95)00203-6 Human immunodeficiency virus type 1 reverse transcriptase 2
- 10.1016/S0960-894X(97)00022-X C8166 2
- 10.1016/S0960-894X(01)81224-5 CEM-SS 2
11052800 10.1021/jm0009437 Human immunodeficiency virus 1 2
- 10.1016/S0960-894X(01)81224-5 Human immunodeficiency virus type 1 reverse transcriptase 1
20110136 10.1016/j.ejmech.2010.01.002 Human immunodeficiency virus 1 1
7473595 10.1021/jm00023a007 Human immunodeficiency virus 1 1
9857095 10.1021/jm9804174 Human immunodeficiency virus type 1 reverse transcriptase 1
7877144 10.1021/jm00005a006 Human immunodeficiency virus 1 1
7683725 10.1021/jm00061a022 MT4 1
- 10.1016/0960-894X(95)00203-6 Unchecked 1
11597403 10.1016/s0960-894x(01)00510-8 Unchecked 1
12723956 10.1021/jm020271f Human immunodeficiency virus type 1 reverse transcriptase 1
12086483 10.1021/jm010580q Human immunodeficiency virus type 1 reverse transcriptase 1
7520081 10.1021/jm00042a005 Human immunodeficiency virus type 1 reverse transcriptase 1

Data from ChEMBL 36 via Core Engine