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Compound Detail

CHEMBL41053

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COc1ccc2c(c1)COP(=O)(OC[C@@H]1C=C[C@H](n3cnc4c(N)ncnc43)O1)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL41053
Phase Preclinical
Structure Type MOL
InChI Key HXQYDBZWQGKLTA-JSAANWGUSA-N
3
Targets
9
Activities
1
Assay Types
4
PK Parameters
8
Publications
0
Known Names

Molecular Properties

431.4
MW (Da)
2.60
ALogP
11
HBA
1
HBD
132.8
PSA (Ų)
0.47
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18N5O6P
MW 431.35
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.46

Activity Summary

EC50 9 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.37 6.9233 43.0 3
Human immunodeficiency virus 2
CHEMBL380
 EC50 7.3 6.99 50.0 3
C3H/3T3
CHEMBL614372
 EC50 5.92 5.4533 1210.0 3

Pharmacokinetic Data

Parameter Value Units Species
T1/2 14.5 hr -
T1/2 0.14 hr -
T1/2 0.011 hr -
T1/2 10.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 43.0 nM 7.37 In vitro inhibition of HIV-1 replication in human T-lymphocytic cells (CEM). 10229629
Human immunodeficiency virus 2 EC50 = 50.0 nM 7.3 In vitro inhibition of HIV-2 replication in human T-lymphocytic cells (CEM). 10229629
Human immunodeficiency virus 2 EC50 = 65.0 nM 7.19 In vitro inhibition of HIV-2 replication in human T-lymphocytic cells (CEM). 10229629
Human immunodeficiency virus 1 EC50 = 80.0 nM 7.1 In vitro inhibition of HIV-1 replication in human T-lymphocytic cells (CEM). 10229629
Human immunodeficiency virus 2 EC50 = 330.0 nM 6.48 In vitro inhibition of HIV-2 replication in human T-lymphocytic cells (CEM). 10229629
Human immunodeficiency virus 1 EC50 = 500.0 nM 6.3 In vitro inhibition of HIV-1 replication in human T-lymphocytic cells (CEM). 10229629
C3H/3T3 EC50 = 1210.0 nM 5.92 Effect of compound against Moloney murine sarcoma virus (MSV)-induced transforma... 10229629
C3H/3T3 EC50 = 2830.0 nM 5.55 Effect of compound against Moloney murine sarcoma virus (MSV)-induced transforma... 10229629
C3H/3T3 EC50 = 12800.0 nM 4.89 Effect of compound against Moloney murine sarcoma virus (MSV)-induced transforma... 10229629

Literature References

PubMed DOI Target Context # Activities
10229629 10.1021/jm981096z C3H/3T3 6
10229629 10.1021/jm981096z Human immunodeficiency virus 1 3
10229629 10.1021/jm981096z Human immunodeficiency virus 2 3
10229629 10.1021/jm981096z CCRF-CEM 3
10229629 10.1021/jm981096z Unchecked 3
10229629 10.1021/jm981096z ADMET 3
10229629 10.1021/jm981096z No relevant target 2
29906392 10.1021/acs.jmedchem.8b00617 No relevant target 1

Data from ChEMBL 36 via Core Engine