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Compound Detail

CHEMBL5175220

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CC(=O)N1CCc2c(nc(C)n2[C@@H]2C[C@H]3CC[C@@H](C2)N3CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccsc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5175220
Phase Preclinical
Structure Type MOL
InChI Key CHNHYOHQPDHUOP-QYOOZWMWSA-N
2
Targets
10
Activities
2
Assay Types
12
PK Parameters
11
Publications
0
Known Names

Molecular Properties

573.8
MW (Da)
5.40
ALogP
6
HBA
1
HBD
70.5
PSA (Ų)
0.48
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H41F2N5O2S
MW 573.75
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness -1.13

Activity Summary

EC50 9 meas. best 9.54
IC50 1 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.54 8.3978 0.3 9
C-C chemokine receptor type 5
CHEMBL274
 IC50 7.8 7.8 15.9 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 270.0 ng.hr.mL-1 Rattus norvegicus
AUC 270.0 ng.hr.mL-1 Rattus norvegicus
AUC 270.0 ng.hr.mL-1 Rattus norvegicus
AUC 3.44 ng.hr.mL-1 Rattus norvegicus
CL 78700.0 mL.min-1.g-1 Rattus norvegicus
Cmax 115.73 nM Rattus norvegicus
F 11.9 % Rattus norvegicus
MRT 9.16 hr Rattus norvegicus
MRT 9.16 hr Rattus norvegicus
T1/2 6.44 hr Rattus norvegicus
T1/2 3.34 hr Rattus norvegicus
Tmax 2.67 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 0.29 nM 9.54 Antiviral activity against HIV-1 Ba-L infected in human PM1 cells measured after... 36472561
Human immunodeficiency virus 1 EC50 = 0.66 nM 9.18 Antiviral activity against HIV-1 Ba-L infected in human HOS-CD4-CCR5 cells measu... 36472561
Human immunodeficiency virus 1 EC50 = 2.71 nM 8.57 Antiviral activity against HIV-1 YU-2 (G140S/Q148H) infected in human TZM-bl cel... 36472561
Human immunodeficiency virus 1 EC50 = 2.89 nM 8.54 Antiviral activity against HIV-1 YU-2 infected in human TZM-bl cells measured af... 36472561
Human immunodeficiency virus 1 EC50 = 5.26 nM 8.28 Antiviral activity against HIV-1 KIZ001 clinical isolate infected in human PBMC ... 36472561
Human immunodeficiency virus 1 EC50 = 7.64 nM 8.12 Antiviral activity against HIV-1 SF162 infected in human TZM-bl cells measured a... 36472561
Human immunodeficiency virus 1 EC50 = 10.0 nM 8.0 Antiviral activity against HIV-1 Ba-L infected in human TZM-bl cells measured af... 36472561
C-C chemokine receptor type 5 IC50 = 15.9 nM 7.8 Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expres... 36472561
Human immunodeficiency virus 1 EC50 = 19.01 nM 7.72 Antiviral activity against HIV-1 KIZ006 clinical isolate infected in human PBMC ... 36472561
Human immunodeficiency virus 1 EC50 = 23.31 nM 7.63 Antiviral activity against HIV-1 KM018 clinical isolate infected in human PBMC m... 36472561

Literature References

PubMed DOI Target Context # Activities
36472561 10.1021/acs.jmedchem.2c01383 Human immunodeficiency virus 1 21
36472561 10.1021/acs.jmedchem.2c01383 ADMET 20
36472561 10.1021/acs.jmedchem.2c01383 Unchecked 2
36472561 10.1021/acs.jmedchem.2c01383 Cytochrome P450 3A4 2
36472561 10.1021/acs.jmedchem.2c01383 C-C chemokine receptor type 5 1
36472561 10.1021/acs.jmedchem.2c01383 TZM 1
36472561 10.1021/acs.jmedchem.2c01383 HOS 1
36472561 10.1021/acs.jmedchem.2c01383 Cytochrome P450 1A2 1
36472561 10.1021/acs.jmedchem.2c01383 Cytochrome P450 2C9 1
36472561 10.1021/acs.jmedchem.2c01383 Cytochrome P450 2C19 1
36472561 10.1021/acs.jmedchem.2c01383 Cytochrome P450 2D6 1

Data from ChEMBL 36 via Core Engine