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Compound Detail

CHEMBL4639254

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COC(=O)C1(c2ccc(-c3nc4c(=O)n(C)c(=O)nc-4n(C)n3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4639254
Phase Preclinical
Structure Type MOL
InChI Key TWFUMRWELGGOTI-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

367.4
MW (Da)
0.25
ALogP
9
HBA
0
HBD
109.0
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17N5O4
MW 367.37
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.69

Activity Summary

IC50 2 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 5.92 5.92 1200.0 1
A549
CHEMBL392
 IC50 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 1200.0 nM 5.92 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 31784197
A549 IC50 = 1300.0 nM 5.89 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31784197

Literature References

PubMed DOI Target Context # Activities
31784197 10.1016/j.bmc.2019.115128 ADMET 3
31784197 10.1016/j.bmc.2019.115128 Lysine-specific demethylase 4C 1
31784197 10.1016/j.bmc.2019.115128 HepG2 1
31784197 10.1016/j.bmc.2019.115128 A549 1
31784197 10.1016/j.bmc.2019.115128 Unchecked 1

Data from ChEMBL 36 via Core Engine