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Compound Detail

CHEMBL3582252

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COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CN1CCCC[C@H]1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3582252
Phase Preclinical
Structure Type MOL
InChI Key ZBOYJODMIAUJHH-SANMLTNESA-N
4
Targets
8
Activities
2
Assay Types
3
PK Parameters
17
Publications
0
Known Names

Molecular Properties

475.6
MW (Da)
5.70
ALogP
5
HBA
1
HBD
68.2
PSA (Ų)
0.43
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H33NO5
MW 475.59
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.37

Activity Summary

IC50 7 meas. best 8.22
EC50 1 meas. best 4.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Programmed cell death 1 ligand 1
CHEMBL3580522
 IC50 8.22 8.22 6.0 1
Programmed cell death protein 1/Programmed cell death 1 ligand 1
CHEMBL4523993
 IC50 7.12 6.952 76.2 5
Jurkat
CHEMBL397
 IC50 4.74 4.74 18400.0 1
CHO
CHEMBL613853
 EC50 4.28 4.28 52300.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 0.216 mL.min-1.g-1 Homo sapiens
Ka 1.167 10^5/M/s Homo sapiens
T1/2 0.2367 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Programmed cell death 1 ligand 1 IC50 = 6.0 nM 8.22 Binding affinity to His-tagged PD-L1 (unknown origin) assessed as inhibition of ... 26005519
Programmed cell death protein 1/Programmed cell death 1 ligand 1 IC50 = 76.2 nM 7.12 Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured af... 33938739
Programmed cell death protein 1/Programmed cell death 1 ligand 1 IC50 = 79.5 nM 7.1 Inhibition of human PD1/PDL1 protein-protein interaction after 15 mins by HTRF a... 30964291
Programmed cell death protein 1/Programmed cell death 1 ligand 1 IC50 = 91.8 nM 7.04 Inhibition of PD-1/PDL1 interaction (unknown origin) by HTRF assay 31734021
Programmed cell death protein 1/Programmed cell death 1 ligand 1 IC50 = 158.3 nM 6.8 Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by H... 38678826
Programmed cell death protein 1/Programmed cell death 1 ligand 1 IC50 = 202.0 nM 6.7 Inhibition of PD-1 binding to human PD-L1 by HTRF assay 38442487
Jurkat IC50 = 18400.0 nM 4.74 Cytotoxicity against human Jurkat cells incubated for 48 hrs by CCK-8 assay 33938739
CHO EC50 = 52300.0 nM 4.28 Cytotoxicity against CHO cells expressing human PD-L1 assessed as cell viability... 38442487

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
38678826 10.1016/j.ejmech.2024.116433 Programmed cell death 1 ligand 1 3
38678826 10.1016/j.ejmech.2024.116433 ADMET 2
30964291 10.1021/acs.jmedchem.9b00312 Programmed cell death protein 1/Programmed cell death 1 ligand 1 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
31734021 10.1016/j.ejmech.2019.111856 Programmed cell death protein 1/Programmed cell death 1 ligand 1 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
33938739 10.1021/acs.jmedchem.0c01958 Jurkat 1
38678826 10.1016/j.ejmech.2024.116433 4T1 1
38678826 10.1016/j.ejmech.2024.116433 Unchecked 1
38678826 10.1016/j.ejmech.2024.116433 A549 1
38678826 10.1016/j.ejmech.2024.116433 Programmed cell death protein 1/Programmed cell death 1 ligand 1 1
38442487 10.1021/acs.jmedchem.3c02342 CHO 1
38442487 10.1021/acs.jmedchem.3c02342 Programmed cell death protein 1/Programmed cell death 1 ligand 1 1
26005519 10.1021/acsmedchemlett.5b00148 Programmed cell death 1 ligand 1 1
33938739 10.1021/acs.jmedchem.0c01958 Programmed cell death protein 1/Programmed cell death 1 ligand 1 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1

Data from ChEMBL 36 via Core Engine