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Compound Detail

CHEMBL5209067

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Cc1nc2c(n1[C@@H]1C[C@H]3CC[C@@H](C1)N3CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccsc1)CCN(C(=O)C(C)C)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5209067
Phase Preclinical
Structure Type MOL
InChI Key XADGEXPZZCPUIH-XUJYPJAKSA-N
2
Targets
10
Activities
2
Assay Types
12
PK Parameters
11
Publications
0
Known Names

Molecular Properties

601.8
MW (Da)
6.03
ALogP
6
HBA
1
HBD
70.5
PSA (Ų)
0.40
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H45F2N5O2S
MW 601.81
Aromatic Rings 2
Heavy Atoms 42
NP-Likeness -1.16

Activity Summary

EC50 9 meas. best 9.3
IC50 1 meas. best 8.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.3 8.1989 0.5 9
C-C chemokine receptor type 5
CHEMBL274
 IC50 8.08 8.08 8.3 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 283.0 ng.hr.mL-1 Rattus norvegicus
AUC 283.0 ng.hr.mL-1 Rattus norvegicus
AUC 298.0 ng.hr.mL-1 Rattus norvegicus
AUC 283.0 ng.hr.mL-1 Rattus norvegicus
CL 117000.0 mL.min-1.g-1 Rattus norvegicus
Cmax 82.25 nM Rattus norvegicus
F 15.7 % Rattus norvegicus
MRT 13.2 hr Rattus norvegicus
MRT 13.2 hr Rattus norvegicus
T1/2 10.3 hr Rattus norvegicus
T1/2 1.6 hr Rattus norvegicus
Tmax 2.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 0.5 nM 9.3 Antiviral activity against HIV-1 Ba-L infected in human PM1 cells measured after... 36472561
Human immunodeficiency virus 1 EC50 = 1.56 nM 8.81 Antiviral activity against HIV-1 Ba-L infected in human HOS-CD4-CCR5 cells measu... 36472561
Human immunodeficiency virus 1 EC50 = 4.34 nM 8.36 Antiviral activity against HIV-1 YU-2 (G140S/Q148H) infected in human TZM-bl cel... 36472561
Human immunodeficiency virus 1 EC50 = 7.82 nM 8.11 Antiviral activity against HIV-1 KIZ001 clinical isolate infected in human PBMC ... 36472561
C-C chemokine receptor type 5 IC50 = 8.34 nM 8.08 Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expres... 36472561
Human immunodeficiency virus 1 EC50 = 8.73 nM 8.06 Antiviral activity against HIV-1 YU-2 infected in human TZM-bl cells measured af... 36472561
Human immunodeficiency virus 1 EC50 = 11.0 nM 7.96 Antiviral activity against HIV-1 Ba-L infected in human TZM-bl cells measured af... 36472561
Human immunodeficiency virus 1 EC50 = 12.61 nM 7.9 Antiviral activity against HIV-1 KIZ006 clinical isolate infected in human PBMC ... 36472561
Human immunodeficiency virus 1 EC50 = 15.99 nM 7.8 Antiviral activity against HIV-1 SF162 infected in human TZM-bl cells measured a... 36472561
Human immunodeficiency virus 1 EC50 = 32.04 nM 7.49 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 ADMET 20
36472561 10.1021/acs.jmedchem.2c01383 Human immunodeficiency virus 1 10
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