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Compound Detail

CHEMBL5078769

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CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1ccc(CC2CCN(CCCN(C(=O)C3CCN(C(C)=O)CC3)c3ccc(C)c(Cl)c3)CC2)cc1)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5078769
Phase Preclinical
Structure Type MOL
InChI Key ITXTYOPPMVHVPK-OCCHSUAVSA-N
2
Targets
16
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

5553.7
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C250H386ClN57O81S
MW 5553.68

Activity Summary

EC50 15 meas. best 10.7
IC50 1 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 10.7 9.33 0.0 15
C-C chemokine receptor type 5
CHEMBL274
 IC50 7.26 7.26 55.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 0.02 nM 10.7 Anti-HIV-1 activity against clinical isolate HIV1 BCF02 (O, R5) assessed as inhi... 34261320
Human immunodeficiency virus 1 EC50 = 0.03 nM 10.52 Anti-HIV-1 activity against HIV1 BaL (subtype B, R5) assessed as inhibition of i... 34261320
Human immunodeficiency virus 1 EC50 = 0.03 nM 10.52 Anti-HIV-1 activity against laboratory adapted HIV1 IIIB (B, X4) assessed as inh... 34261320
Human immunodeficiency virus 1 EC50 = 0.3 nM 9.52 Anti-HIV-1 activity against clinical isolate HIV1 00TZ_A125 (C, R5) assessed as ... 34261320
Human immunodeficiency virus 1 EC50 = 0.39 nM 9.41 Anti-HIV-1 activity against T20-resistant HIV1 V38E/N42S assessed as inhibition ... 34261320
Human immunodeficiency virus 1 EC50 = 0.5 nM 9.3 Anti-HIV-1 activity against clinical isolate HIV1 MN/H9 (A, X4) assessed as inhi... 34261320
Human immunodeficiency virus 1 EC50 = 0.52 nM 9.28 Anti-HIV-1 activity against T20 resistant HIV1 N427/N43K assessed as inhibition ... 34261320
Human immunodeficiency virus 1 EC50 = 0.55 nM 9.26 Anti-HIV-1 activity against T20 resistant HIV1 V38A/N427 assessed as inhibition ... 34261320
Human immunodeficiency virus 1 EC50 = 0.62 nM 9.21 Anti-HIV-1 activity against laboratory adapted HIV1 IIIB (B, X4) assessed as inh... 34261320
Human immunodeficiency virus 1 EC50 = 0.66 nM 9.18 Anti-HIV-1 activity against T20-sensitive HIV1 D36G assessed as inhibition of in... 34261320
Human immunodeficiency virus 1 EC50 = 1.6 nM 8.8 Anti-HIV-1 activity against clinical isolate HIV1 97TH_NP1525 (CRF01_AE, X4/R5) ... 34261320
Human immunodeficiency virus 1 EC50 = 1.9 nM 8.72 Anti-HIV-1 activity against clinical isolate HIV1 93/BR/020 (F, X4/R5) assessed ... 34261320
Human immunodeficiency virus 1 EC50 = 2.1 nM 8.68 Anti-HIV-1 activity against clinical isolate HIV1 91US_4(B, R5) assessed as inhi... 34261320
Human immunodeficiency virus 1 EC50 = 3.2 nM 8.49 Anti-HIV-1 activity against clinical isolate HIV1 BZ167/GS010 (B, X4) assessed a... 34261320
Human immunodeficiency virus 1 EC50 = 4.4 nM 8.36 Anti-HIV-1 activity against clinical isolate HIV1 92UG024 (D, X4) assessed as in... 34261320
C-C chemokine receptor type 5 IC50 = 55.47 nM 7.26 Antagonist activity at human CCR5 receptor expressed in HEK293 cells co-expressi... 34261320

Literature References

PubMed DOI Target Context # Activities
34261320 10.1021/acs.jmedchem.1c00781 Human immunodeficiency virus 1 17
34261320 10.1021/acs.jmedchem.1c00781 Unchecked 2
34261320 10.1021/acs.jmedchem.1c00781 C-C chemokine receptor type 5 1

Data from ChEMBL 36 via Core Engine