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Compound Detail

CHEMBL4552738

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O=[N+]([O-])c1ccc(N2CCN(C(=S)N/N=C\c3ccc4cccc(O)c4n3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4552738
Phase Preclinical
Structure Type MOL
InChI Key LLNVWHOYXDCECD-HMAPJEAMSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
2.88
ALogP
7
HBA
2
HBD
107.1
PSA (Ų)
0.28
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20N6O3S
MW 436.50
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.66

Activity Summary

IC50 2 meas. best 5.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.08 5.005 8420.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 8420.0 nM 5.08 Antiproliferative activity against human HCT116 cells deficient in p53 incubated... 30921758
HCT-116 IC50 = 11690.0 nM 4.93 Antiproliferative activity against human HCT116 cells expressing wild type p53 i... 30921758

Literature References

PubMed DOI Target Context # Activities
30921758 10.1016/j.ejmech.2019.03.027 HCT-116 2
30921758 10.1016/j.ejmech.2019.03.027 Unchecked 2
30921758 10.1016/j.ejmech.2019.03.027 NHDF 1

Data from ChEMBL 36 via Core Engine