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Compound Detail

CHEMBL23094

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Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL23094
Phase Preclinical
Structure Type MOL
InChI Key WVXRAFOPTSTNLL-NKWVEPMBSA-N
9
Targets
31
Activities
3
Assay Types
5
PK Parameters
20
Publications
0
Known Names

Molecular Properties

235.2
MW (Da)
0.08
ALogP
7
HBA
2
HBD
99.1
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H13N5O2
MW 235.25
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness 0.82

Activity Summary

EC50 29 meas. best 6.92
IC50 1 meas. best 4.08
Ki 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.92 5.5536 120.0 11
Mus musculus
CHEMBL375
 EC50 6.0 5.79 1000.0 2
Human immunodeficiency virus 2
CHEMBL380
 EC50 5.55 5.045 2800.0 4
CCRF-CEM
CHEMBL382
 EC50 5.43 5.3167 3670.0 6
HepG2
CHEMBL395
 EC50 5.22 5.22 6000.0 1
MT4
CHEMBL388
 EC50 5.2 5.2 6300.0 1
Human immunodeficiency virus
CHEMBL613758
 EC50 5.2 5.2 6300.0 1
ADMET
CHEMBL612558
 EC50 5.09 5.09 8200.0 1
C3H/3T3
CHEMBL614372
 EC50 4.41 4.405 39100.0 2
Mus musculus
CHEMBL375
 IC50 4.08 4.08 83800.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 - hr -
T1/2 1.28 hr -
T1/2 0.03 hr -
T1/2 - hr Sus scrofa
T1/2 - hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 120.0 nM 6.92 Anti-HIV activity against HIV-1 infected in human MDM assessed as inhibition of ... 34695774
Human immunodeficiency virus 1 EC50 = 240.0 nM 6.62 Anti-HIV activity against HIV-1 infected in human PBMC assessed as inhibition of... 34695774
Human immunodeficiency virus 1 EC50 = 490.0 nM 6.31 Anti-HIV activity against HIV-1 infected in human CEM-SS cells assessed as inhib... 34695774
Mus musculus EC50 = 1000.0 nM 6.0 Concentration that reduces Friend murine leukemia virus titer by 50% 1992143
Human immunodeficiency virus 1 EC50 = 2000.0 nM 5.7 Antiviral activity against HIV-1 infected in human CEM-SS cells assessed as redu... 33711763
Mus musculus EC50 = 2600.0 nM 5.58 Concentration that reduces Rauscher murine leukemia virus titer by 50% 1992143
Human immunodeficiency virus 2 EC50 = 2800.0 nM 5.55 Antiviral activity against HIV2 ROD infected in human CEM cells assessed as viru... 24177359
CCRF-CEM EC50 = 3670.0 nM 5.43 Effective concentration of compound against HIV-1 infected CEM/O cells -
CCRF-CEM EC50 = 4000.0 nM 5.4 Compound was evaluated for its effective concentration (potency) to inhibit the ... 10498207
Human immunodeficiency virus 1 EC50 = 4300.0 nM 5.37 In vitro inhibition of HIV-1 replication in human T-lymphocytic cells (CEM). 10229629
CCRF-CEM EC50 = 4330.0 nM 5.36 Antiviral activity evaluated as the ability to inhibit the replication of HIV-1 ... 10229630
Human immunodeficiency virus 2 EC50 = 4500.0 nM 5.35 In vitro inhibition of HIV-2 replication in human T-lymphocytic cells (CEM). 10229629
CCRF-CEM EC50 = 4550.0 nM 5.34 Antiviral activity evaluated as the ability to inhibit the replication of HIV-2 ... 10229630
Human immunodeficiency virus 1 EC50 = 5200.0 nM 5.28 Antiviral activity against HIV1 3B infected in human MT4 cells assessed as prote... 19282192
CCRF-CEM EC50 = 5330.0 nM 5.27 Effective concentration of compound against HIV-2 infected CEM/O cells -
HepG2 EC50 = 6000.0 nM 5.22 Antiviral activity against Hepatitis B virus in 2.2.15 cell line -
Human immunodeficiency virus 1 EC50 = 6300.0 nM 5.2 Inhibitory activity against HIV-1 (HTLV-IIIB strain) replication in MT-4 cells 2016715
MT4 EC50 = 6300.0 nM 5.2 Concentration required to achieve 50% protection of MT-4 cells against cytopathi... 2479745
Human immunodeficiency virus EC50 = 6300.0 nM 5.2 Effective concentration required to achieve 50% protection of MT-4 cells against... 1992136
Human immunodeficiency virus 2 EC50 = 7200.0 nM 5.14 Inhibitory activity against HIV-2(LAV-2ROD strain) replication in MT-4 cells 2016715

Literature References

PubMed DOI Target Context # Activities
2106581 10.1021/jm00165a015 H9 18
2785212 10.1021/jm00125a031 Homo sapiens 11
2329551 10.1021/jm00167a002 Human immunodeficiency virus 1 8
2033591 10.1021/jm00109a018 ADMET 7
3033243 10.1021/jm00388a020 Unchecked 6
3033243 10.1021/jm00388a020 ATH-8 cell line 6
3497272 10.1021/jm00391a003 MT4 6
34695774 10.1016/j.ejmech.2021.113914 Human immunodeficiency virus 1 4
- 10.1016/S0960-894X(97)00265-5 CCRF-CEM 3
10498207 10.1016/s0960-894x(99)00416-3 CCRF-CEM 3
- 10.1016/S0960-894X(01)81093-3 CCRF-CEM 3
10229630 10.1021/jm981097r CCRF-CEM 3
1992143 10.1021/jm00105a064 Mus musculus 3
10229629 10.1021/jm981096z ADMET 3
2342052 10.1021/jm00168a006 ADMET 2
1992136 10.1021/jm00105a055 MT4 2
- 10.1016/0960-894X(96)00293-4 HepG2 2
- 10.1016/0960-894X(96)00293-4 CCRF-CEM 2
- 10.1016/0960-894X(96)00293-4 ADMET 2
1619614 10.1021/jm00091a001 ADMET 2

Data from ChEMBL 36 via Core Engine