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Compound Detail

CHEMBL1235116

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CCn1c2ccccc2c2cc(CNC)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1235116
Phase Preclinical
Structure Type MOL
InChI Key LBPNOEAFWYTTEB-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
1
PK Parameters
16
Publications
0
Known Names

Molecular Properties

238.3
MW (Da)
3.53
ALogP
2
HBA
1
HBD
17.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H18N2
MW 238.33
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -0.65

Activity Summary

IC50 4 meas. best 5.05
Kd 3 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NUGC-4
CHEMBL613519
 IC50 5.05 5.05 9000.0 1
NUGC-3
CHEMBL614208
 IC50 4.85 4.85 14000.0 1
WI-38
CHEMBL614391
 IC50 4.66 4.66 22000.0 1
BXPC-3
CHEMBL614530
 IC50 4.37 4.37 43000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.06333 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NUGC-4 IC50 = 9000.0 nM 5.05 Antiproliferative activity against human NUGC4 cells harboring wild-type p53 aft... 29702446
NUGC-3 IC50 = 14000.0 nM 4.85 Antiproliferative activity against human NUGC3 cells harboring p53 Y220C mutant ... 29702446
WI-38 IC50 = 22000.0 nM 4.66 Antiproliferative activity against human WI38 cells after 72 hrs by CellTiter-Gl... 29702446
BXPC-3 IC50 = 43000.0 nM 4.37 Antiproliferative activity against human BxPC3 cells harboring p53 Y220C mutant ... 29702446

Literature References

PubMed DOI Target Context # Activities
23075044 10.1021/jm301182j Cellular tumor antigen p53 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
26465079 10.1021/acs.jmedchem.5b00997 Cellular tumor antigen p53 1
29702446 10.1016/j.ejmech.2018.04.035 Unchecked 1
29702446 10.1016/j.ejmech.2018.04.035 Huh-7 1
29702446 10.1016/j.ejmech.2018.04.035 SW1088 1
29702446 10.1016/j.ejmech.2018.04.035 BXPC-3 1
29702446 10.1016/j.ejmech.2018.04.035 WI-38 1
29702446 10.1016/j.ejmech.2018.04.035 NUGC-4 1
29702446 10.1016/j.ejmech.2018.04.035 NUGC-3 1
29702446 10.1016/j.ejmech.2018.04.035 Cellular tumor antigen p53 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
36561072 10.1039/d2md00246a Cellular tumor antigen p53 1
39169826 10.1021/acs.jmedchem.4c01497 Cellular tumor antigen p53 1

Data from ChEMBL 36 via Core Engine