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Compound Detail

CHEMBL5187702

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COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](CO)N3[C@@H](CC(C)=O)[C@H](C2=O)N1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5187702
Phase Preclinical
Structure Type MOL
InChI Key DJDLTCXFMYDBIU-KUVPCWQVSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

538.5
MW (Da)
-0.23
ALogP
11
HBA
1
HBD
147.6
PSA (Ų)
0.37
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30N2O9
MW 538.55
Aromatic Rings 0
Heavy Atoms 39
NP-Likeness 1.56

Activity Summary

IC50 3 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 IC50 6.0 6.0 1000.0 1
HL-60
CHEMBL383
 IC50 5.6 5.6 2500.0 1
A549
CHEMBL392
 IC50 5.21 5.21 6200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 IC50 = 1000.0 nM 6.0 Cytotoxicity against human HEK293 cells assessed as cell growth inhibition 33333398
HL-60 IC50 = 2500.0 nM 5.6 Cytotoxicity against human HL-60 cells assessed as cell growth inhibition 33333398
A549 IC50 = 6200.0 nM 5.21 Cytotoxicity against human A549 cells assessed as cell growth inhibition 33333398

Literature References

PubMed DOI Target Context # Activities
33333398 10.1016/j.ejmech.2020.113092 HEK293 1
33333398 10.1016/j.ejmech.2020.113092 A549 1
33333398 10.1016/j.ejmech.2020.113092 HL-60 1

Data from ChEMBL 36 via Core Engine