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Compound Detail

CHEMBL3259907

BI-224436
Phase I
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Phase I
Cc1nc2ccccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3259907
Name BI-224436
Phase Phase I
Structure Type MOL
InChI Key MIXIIJCBELCMCZ-VWLOTQADSA-N

Known Names

Bi 224436 Bi-224436
3
Targets
32
Activities
2
Assay Types
16
PK Parameters
20
Publications
2
Known Names
1
Indications

Molecular Properties

442.5
MW (Da)
5.63
ALogP
5
HBA
1
HBD
81.5
PSA (Ų)
0.44
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Extended Properties

Molecular Formula C27H26N2O4
MW 442.52
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.24

Indications

HIV Infections

Activity Summary

EC50 29 meas. best 7.96
IC50 3 meas. best 7.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.96 7.6373 11.0 26
Unchecked
CHEMBL612545
 EC50 7.72 7.4967 19.0 3
Unchecked
CHEMBL612545
 IC50 7.15 7.15 71.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.64 4.64 23000.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 7680.0 ng.hr.mL-1 Rattus norvegicus
CL 0.7 % Rattus norvegicus
CL 0.7 % Rattus norvegicus
CL 1.09 mL.min-1.kg-1 Rattus norvegicus
F 54.0 % Rattus norvegicus
F 64.0 % Rattus norvegicus
T1/2 3.5 hr Homo sapiens
T1/2 5.0 hr Rattus norvegicus
T1/2 8.8 hr Rattus norvegicus
T1/2 3.5 hr Homo sapiens
T1/2 5.0 hr Rattus norvegicus
T1/2 8.8 hr Rattus norvegicus
T1/2 1.6 hr Rattus norvegicus
T1/2 8.8 hr Rattus norvegicus
T1/2 1.6 hr Rattus norvegicus
T1/2 4.2 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 11.0 nM 7.96 Antiviral activity against HIV1 NL4.3 harboring integrase T124/T125 mutant by ce... 24900852
Human immunodeficiency virus 1 EC50 = 11.0 nM 7.96 Antiviral activity against HIV1 HxB2 harboring integrase A124/T125 mutant by cel... 24900852
Human immunodeficiency virus 1 EC50 = 11.0 nM 7.96 Antiviral activity against HIV1 NL4.3 harboring integrase N124/A125 mutant 24944749
Human immunodeficiency virus 1 EC50 = 11.0 nM 7.96 Antiviral activity against HIV1 NL4.3 harboring integrase A124/A125 mutant 24944749
Human immunodeficiency virus 1 EC50 = 11.0 nM 7.96 Antiviral activity against HIV1 NL4.3 harboring integrase A124/T125 mutant 24944749
Human immunodeficiency virus 1 EC50 = 11.0 nM 7.96 Antiviral activity against HIV-1 NL4.3-HxB2 virus harboring integrase T124/T125 ... 24944749
Human immunodeficiency virus 1 EC50 = 11.0 nM 7.96 Antiviral activity against HIV1 NL4.3 harboring integrase N124/A125 mutant by ce... 24900852
Human immunodeficiency virus 1 EC50 = 11.0 nM 7.96 Antiviral activity against HIV1 NL4.3 harboring integrase N124/T125 mutant by ce... 24900852
Human immunodeficiency virus 1 EC50 = 11.0 nM 7.96 Antiviral activity against HIV1 NL4.3 harboring integrase A124/A125 mutant by ce... 24900852
Human immunodeficiency virus 1 EC50 = 11.0 nM 7.96 Antiviral activity against HIV1 NL4.3 harboring integrase A124/T125 mutant by ce... 24900852
Unchecked EC50 = 19.0 nM 7.72 Inhibition of HIV NL4.3 integrase T124/T125 double mutant assessed as reduction ... 27563405
Human immunodeficiency virus 1 EC50 = 20.0 nM 7.7 Antiviral activity against wild type HIV-1 infected in human MT4 cells assessed ... 35272008
Human immunodeficiency virus 1 EC50 = 22.0 nM 7.66 Antiviral activity against wild type HIV-1 infected in human MT4 cells by MTT as... 33316407
Human immunodeficiency virus 1 EC50 = 28.1 nM 7.55 Antiviral activity against recombinant HIV1 NLRep-Rluc harbouring polymorphic AA... 35235334
Unchecked EC50 = 30.0 nM 7.52 Inhibition of HIV NL4.3 integrase N124/T125 double mutant assessed as reduction ... 27563405
Human immunodeficiency virus 1 EC50 = 32.0 nM 7.5 Anti retroviral activity against HIV-1 NL4-3 harboring at NA polymorph infected ... 35235334
Human immunodeficiency virus 1 EC50 = 32.0 nM 7.5 Anti retroviral activity against HIV-1 NL4-3 harboring at AA polymorph infected ... 35235334
Human immunodeficiency virus 1 EC50 = 32.0 nM 7.5 Anti retroviral activity against HIV-1 NL4-3 harboring at TT polymorph infected ... 35235334
Human immunodeficiency virus 1 EC50 = 32.0 nM 7.5 Anti retroviral activity against HIV-1 NL4-3 harboring at AT polymorph infected ... 35235334
Human immunodeficiency virus 1 EC50 = 32.0 nM 7.5 Anti retroviral activity against HIV-1 NL4-3 harboring at TA polymorph infected ... 35235334

Literature References

PubMed DOI Target Context # Activities
35235334 10.1021/acs.jmedchem.1c02169 Human immunodeficiency virus 1 13
24944749 10.1021/ml500110j Human immunodeficiency virus 1 10
24900852 10.1021/ml500002n Human immunodeficiency virus 1 7
- 10.6019/CHEMBL5303304 U2OS 7
32773094 10.1016/j.bmc.2020.115643 ADMET 6
27563405 10.1021/acsmedchemlett.6b00194 ADMET 4
24944749 10.1021/ml500110j Rattus norvegicus 3
24900852 10.1021/ml500002n Liver microsome 2
27563405 10.1021/acsmedchemlett.6b00194 Unchecked 2
35272008 10.1016/j.bmcl.2022.128664 Human immunodeficiency virus 1 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
24944749 10.1021/ml500110j No relevant target 2
33316407 10.1016/j.bmcl.2020.127742 Human immunodeficiency virus 1 2
24944749 10.1021/ml500110j Liver microsome 2
24900852 10.1021/ml500002n Rattus norvegicus 2
24900852 10.1021/ml500002n No relevant target 2
- 10.6019/CHEMBL5303304 Fibroblast 2
- 10.6019/CHEMBL5303304 HEK-293T 2
- 10.6019/CHEMBL5308504 Bromodomain-containing protein 4 1

Data from ChEMBL 36 via Core Engine